3,4-Dichlorobenzylamine - ≥98% , CAS No.102-49-8

CAS: 102-49-8 Cat. No.: D122964 Molecular Weight: 176.04 Beilstein Registry Number: 508818 EC Number: 203-035-1

GRADE & PURITY ≥98%

Synonyms

STR01748 | J-000701 | 3,4 diChloro benzylamine | AM82799 | EINECS 203-035-1 | 3,4-Dichlorobenzylamine, 95% | D2451 | 3,4-dichlorobezylamine | Benzylamine, 3,4-dichloro- | Integrase inhibitor, R1{1} | EN300-248977 | (3,4-Dichlorophenyl)methanamine | MFCD00

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STR01748 | J-000701 | 3, 4 diChloro benzylamine | AM82799 | EINECS 203-035-1 | 3, 4-Dichlorobenzylamine, 95% | D2451 | 3, 4-dichlorobezylamine | Benzylamine, 3, 4-dichloro- | Integrase inhibitor, R1{1} | EN300-248977 | (3, 4-Dichlorophenyl)methanamine | MFCD00

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504750493
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750493
• Canonical Smiles: C1=CC(=C(C=C1CN)Cl)Cl
• IUPAC Name: (3,4-dichlorophenyl)methanamine
• InChIKey: IXHNFOOSLAWRBQ-UHFFFAOYSA-N
• INCHI: 1S/C7H7Cl2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
• Isomeric SMILES: C1=CC(=C(C=C1CN)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 176.04
• Beilstein: 508818
• Reaxy-Rn: 508818
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Aryl chlorides Organopnictogen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - 1,2-dichlorobenzene - Phenylmethylamine - Aralkylamine - Aryl halide - Aryl chloride - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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: 1.578
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110°C(230°F)
• Boil Point(°C): 140°C/17mmHg
• Molecular Weight: 176.040 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 174.996 Da
• Monoisotopic Mass: 174.996 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 108.000
• 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