4-chlorobenzene-1,3-diamine

• ChemBase ID: 111965
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: Nc1ccc(Cl)c(N)c1
• Canonical SMILES: Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
• InChIKey: ZWUBBMDHSZDNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,3-diamine
• IUPAC Traditional name: 1,3-benzenediamine, 4-chloro-
• Synonyms: 4-CHLORO-m-PHENYLENEDIAMINE TECHNICAL GRADE; 4-Chloro-1,3-phenylenediamine; 4-Chloro-1,3-diaminobenzene; 4-Chlorobenzene-1,3-diamine; 2,4-Diaminochlorobenzene; 4-Chloro-m-phenylenediamine; 4-氯-1,3-亚苯基二胺; 4-氯-1,3-苯二胺; 4-氯间苯二胺

Database IDs

• CAS Number: 5131-60-2
• EC Number: 225-877-9
• MDL Number: MFCD00025284
• PubChem SID: 162097434; 24847651
• PubChem CID: 21209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.90225947
• LogD (pH = 7.4): 0.919218
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.471481 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90 °C(lit.); 87-90°C

Safety Information

• RTECS: SS8800000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1673
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 36/37/38; 36/37/38-40
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H351-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1673 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Grade: TECHNICAL
• Linear Formula: ClC6H3(NH2)2

DETAILS

MP Biomedicals - 05221992

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125172

Packaging
10 g in glass bottle