5-chlorobenzene-1,3-diamine

• ChemBase ID: 302025
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1c(cc(cc1N)Cl)N
• Canonical SMILES: Nc1cc(N)cc(c1)Cl
• InChI: InChI=1S/C6H7ClN2/c7-4-1-5(8)3-6(9)2-4/h1-3H,8-9H2
• InChIKey: VZNUCJOYPXKLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorobenzene-1,3-diamine
• IUPAC Traditional name: 5-chlorobenzene-1,3-diamine
• Synonyms: 5-Chloro-1,3-diaminobenzene; 5-Chloro-m-phenylenediamine; 5-氯间苯二胺

Database IDs

• CAS Number: 33786-89-9
• MDL Number: MFCD00014775
• Beilstein Number: 3029854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88697636
• LogD (pH = 7.4): 0.91901433
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.481334 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103°C

Safety Information

• RTECS: CZ1579500
• European Hazard Symbols: X
• UN Number: UN1673
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-68
• Safety Statements: 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H312-H341
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%