Basic Description

Synonyms	p-Bromophenyl isocyanate \| Q27284016 \| 4-bromo-isocyanatobenzene \| AKOS000183053 \| DTXSID1062465 \| Z316172584 \| Bitolterol (INN) \| NSC 8037 \| P-BROMOPHENYL ISOCYANATE [MI] \| ?4-BROMOPHENYL ISOCYANATE \| 1-bromanyl-4-isocyanato-benzene \| GEO-02832 \| 4-Bromo
Specifications & Purity	≥97%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Usually used in the synthesis of mixed bisamide derivative and monoamide product.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Bromobenzenes
Alternative Parents	Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Bromobenzene - Aryl bromide - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	1-bromo-4-isocyanatobenzene
INCHI	InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey	CZQIJQFTRGDODI-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1N=C=O)Br
Isomeric SMILES	C1=CC(=CC=C1N=C=O)Br
WGK Germany	3
RTECS	CY9035500
UN Number	2206
Packing Group	III
Molecular Weight	198.02
Beilstein	12647
Reaxy-Rn	508203
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508203&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

15 results found

Lot Number	Certificate Type	Date	Item
J2422470	Certificate of Analysis	Oct 24, 2024	B120150
J2422467	Certificate of Analysis	Oct 24, 2024	B120150
K2310094	Certificate of Analysis	Nov 17, 2023	B120150
K2310085	Certificate of Analysis	Nov 17, 2023	B120150
K2310088	Certificate of Analysis	Nov 17, 2023	B120150
K2310091	Certificate of Analysis	Nov 17, 2023	B120150
I2102115	Certificate of Analysis	Jun 16, 2023	B120150
I2102138	Certificate of Analysis	Jun 16, 2023	B120150
J2227135	Certificate of Analysis	Oct 31, 2022	B120150
G2222132	Certificate of Analysis	Jul 25, 2022	B120150
G2222088	Certificate of Analysis	Jul 25, 2022	B120150
G2222084	Certificate of Analysis	Jul 25, 2022	B120150
G2222083	Certificate of Analysis	Jul 25, 2022	B120150
J2226684	Certificate of Analysis	Aug 23, 2021	B120150
J2226735	Certificate of Analysis	Aug 23, 2021	B120150

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Chemical and Physical Properties

Solubility	Sparingly soluble in water (0.40 g/L at 25°C).
Sensitivity	Heat & Moisture Sensitive.
Flash Point(°F)	228.2 °F
Flash Point(°C)	109°C
Boil Point(°C)	157-158°C
Melt Point(°C)	41°C
Molecular Weight	198.020 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	196.948 Da
Monoisotopic Mass	196.948 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	146.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Fan Wang, Weiqi Wang, Yuqing Wang, Lili Zhang, Yoshio Okamoto, Jun Shen. (2023) Cellulose/amylose derivatives bearing bulky substituents as reversible fluorescent sensors for detection of Fe3+. CARBOHYDRATE POLYMERS, 320 (121249).
2. Fan Wang, Weiqi Wang, Yuqing Wang, Wei Zheng, Ting Zheng, Lili Zhang, Yoshio Okamoto, Jun Shen. (2023) Synthesis of amylose and cellulose derivatives bearing bulky pendants for high-efficient chiral fluorescent sensing. CARBOHYDRATE POLYMERS, 311 (120769).
3. Tong-fang Jing, Da-xia Zhang, Yan Jin, Guo-dong Si, Bei-xing Li, Wei Mu, Feng Liu. (2023) Humic acid nature and compound structure together determine the capacity of soil to sorb Avermectin B1a and its derivatives. CHEMICAL ENGINEERING JOURNAL, 453 (139914).

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SKU	Size	Availability	Price
B120150-1g	1g	3	$9.90
B120150-5g	5g	3	$37.90
B120150-25g	25g	1	$112.90
B120150-100g	100g	2	$403.90

4-Bromophenyl Isocyanate - ＞97%, high purity , CAS No.2493-02-9