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1-(4-Chlorophenyl)propan-1-amine - 95%, high purity , CAS No.74788-46-8
Basic Description
Synonyms
1-(4-chlorophenyl)propan-1-amine | 74788-46-8 | MFCD08691240 | MFCD06762016 | SCHEMBL390989 | DTXSID70504686 | JAVXFKQNRRUYMG-UHFFFAOYSA-N | 1-(4-Chlorophenyl)-1-propanamine | BBL017840 | MFCD06762017 | STK486970 | AKOS000264535 | AKOS016345324 | AB90906 | SB44400 | (R)-1-(4-Chlorophe
Specifications & Purity
≥95%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylpropylamines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropylamines
Alternative Parents
Phenylpropanes Chlorobenzenes Aralkylamines Aryl chlorides Organochlorides Monoalkylamines Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropylamine - Phenylpropane - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amine - Organochloride - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
1-(4-chlorophenyl)propan-1-amine
INCHI
InChI=1S/C9H12ClN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3
InChIKey
JAVXFKQNRRUYMG-UHFFFAOYSA-N
Smiles
CCC(C1=CC=C(C=C1)Cl)N
Isomeric SMILES
CCC(C1=CC=C(C=C1)Cl)N
Molecular Weight
169.7
Reaxy-Rn
2690850
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690850&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
169.650 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
169.066 Da
Monoisotopic Mass
169.066 Da
Topological Polar Surface Area
26.000 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
108.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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