3-Chlorobenzylamine - ≥98%(GC) , CAS No.4152-90-3

CAS: 4152-90-3 Cat. No.: C135515 Molecular Weight: 141.6 EC Number: 223-985-0

GRADE & PURITY ≥98%(GC)

Synonyms

InChI=1/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H | BDBM12584 | Benzenemethanamine, 3-chloro- | m-chlorobenzyl amine | C2A | 3-chloro benzylamine | MFCD00040752 | C1089 | m-Chlorobenzylamine | 3-Chlorobenzylamine | (3-Chlorophenyl)methanamine | W-106303 | Q

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Chlorobenzylamine undergoes reductive amination during dihydroquinolone synthesis. It is used in the synthesis of N- (3-chlorobenzyl) toluene-p-sulphonamide.

Specifications

Synonyms

InChI=1/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H, 5, 9H | BDBM12584 | Benzenemethanamine, 3-chloro- | m-chlorobenzyl amine | C2A | 3-chloro benzylamine | MFCD00040752 | C1089 | m-Chlorobenzylamine | 3-Chlorobenzylamine | (3-Chlorophenyl)methanamine | W-106303 | Q

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755212
• Canonical Smiles: C1=CC(=CC(=C1)Cl)CN
• IUPAC Name: (3-chlorophenyl)methanamine
• InChIKey: BJFPYGGTDAYECS-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
• Isomeric SMILES: C1=CC(=CC(=C1)Cl)CN
• WGK Germany: 3
• UN Number: 2735
• Packing Group: III
• Molecular Weight: 141.6
• Reaxy-Rn: 774509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Chlorobenzenes Aralkylamines Aryl chlorides Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amine - Organochloride - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.559
• Flash Point(°F): 208.4 °F
• Flash Point(°C): 98°C
• Boil Point(°C): 110-112 °C/17 mmHg
• Molecular Weight: 141.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 141.035 Da
• Monoisotopic Mass: 141.035 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 85.000
• 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

References

1. Zhizhu Yue, Yonghe Yu, Tianjun Hu, Ying Wang, Lulu Cao, Yanxia Zhang, Yuhong Chang, Linjuan Pei, Jianfeng Jia.  (2024)  One-step solvothermal formation of Cu - Doped Cu2WO4(OH)2 nanocatalysts for efficient photocatalytic amine oxidation coupling.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.101932]

2. Ye Meng, Jinshu Huang, Jie Li, Yumei Jian, Song Yang, Hu Li.  (2023)  Enzyme-mimicking single atoms enable selectivity control in visible-light-driven oxidation/ammoxidation to afford bio-based nitriles.  GREEN CHEMISTRY,  25  (11): (4453-4462).  [PMID:] [10.1039/D3GC00968H]

3. Qiaopeng Cui, Xiang Zhang, Dingshuo Zhang, Xinyang Wang, Zichao Ma, Zaishang Long, Mo Zhou, Jiajun Luo, Haiping He, Zhizhen Ye, Xingliang Dai.  (2025)  Improved Uniformity of Electrical Injection Enables Bright and Suppressed Efficiency Roll-Off Inverted Light-Emitting Diodes Based on FAPbBr3.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202506869]