3-chlorobenzene-1,2-diamine

• ChemBase ID: 70948
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1(c(c(ccc1)Cl)N)N
• Canonical SMILES: Nc1c(N)cccc1Cl
• InChI: InChI=1S/C6H7ClN2/c7-4-2-1-3-5(8)6(4)9/h1-3H,8-9H2
• InChIKey: SAIXZIVDXDTYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzene-1,2-diamine
• IUPAC Traditional name: 3-chlorobenzene-1,2-diamine
• Synonyms: 1,2-Diamino-3-chlorobenzene; (2-amino-3-chlorophenyl)amine; 3-Chloro-1,2-diaminobenzene; 3-Chlorophenylene-1,2-diamine; 2,3-Diaminochlorobenzene; 3-Chlorobenzene-1,2-diamine

Database IDs

• CAS Number: 21745-41-5
• MDL Number: MFCD09881742
• PubChem SID: 162036656
• PubChem CID: 3462489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.91519624
• LogD (pH = 7.4): 0.9193849
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.483885 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29°C
• Hydrophobicity(logP): 0.765

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%