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2-Tert-butylphenyl isocyanate - ≥95%, high purity , CAS No.56309-60-5

COA

Grade & Purity:

≥95%

Cas Number: 56309-60-5
Molecular Weight: 175.23
MDL number: MFCD00831041
PubChem CID: 2735694
PubChem SID: 504761270

In stock

Item Number

B301301

Grouped product items
SKU	Size	Availability	Price
B301301-1g	1g	3	$27.90
B301301-5g	5g	3	$109.90
B301301-25g	25g	2	$382.90
B301301-100g	100g	1	$1,375.90

Basic Description

Synonyms	2-(Tert-Butyl)Phenyl Isocyanate \| 56309-60-5 \| 1-tert-butyl-2-isocyanatobenzene \| 2-(tert-butyl)phenylisocyanate \| 2-tert-Butylphenyl isocyanate \| Benzene, 1-(1,1-dimethylethyl)-2-isocyanato- \| 1-tert-butyl-2-isocyanato-benzene \| t-butyl phenyl isocyanate \| SCHEMBL58726 \|
Specifications & Purity	≥95%
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.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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

Pubchem Sid	504761270
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504761270
IUPAC Name	1-tert-butyl-2-isocyanatobenzene
INCHI	InChI=1S/C11H13NO/c1-11(2,3)9-6-4-5-7-10(9)12-8-13/h4-7H,1-3H3
InChIKey	YQQNLONQWMLAQX-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC=CC=C1N=C=O
Isomeric SMILES	CC(C)(C)C1=CC=CC=C1N=C=O
UN Number	2206
Packing Group	III
Molecular Weight	175.23
Reaxy-Rn	3047993
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3047993&ln=

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

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Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
H2125085	Certificate of Analysis	Jun 11, 2024	B301301
K2205189	Certificate of Analysis	Oct 26, 2022	B301301
K2205166	Certificate of Analysis	Oct 26, 2022	B301301
K2205146	Certificate of Analysis	Oct 26, 2022	B301301
L2416522	Certificate of Analysis	Oct 26, 2022	B301301
K2205158	Certificate of Analysis	Oct 26, 2022	B301301

Chemical and Physical Properties

Sensitivity	Moisture sensitive.
Refractive Index	n20/D 1.525
Flash Point(°F)	199 °F
Flash Point(°C)	93℃
Boil Point(°C)	225ºC(
Molecular Weight	175.230 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	175.1 Da
Monoisotopic Mass	175.1 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	211.000
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

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