4-chlorobenzene-1,2-diamine

• ChemBase ID: 69687
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1(c(cc(cc1)Cl)N)N
• Canonical SMILES: Clc1ccc(c(c1)N)N
• InChI: InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
• InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1,2-diamine
• IUPAC Traditional name: 4-chloro-1,2-benzenediamine
• Synonyms: 4-Chloro-o-phenylenediamine; 4-Chloro-1,2-diaminobenzene; 4-Chlorobenzene-1,2-diamine; 3,4-Diaminochlorobenzene; 4-Chloro-o-phenylenediamine; 4-CHLORO-O-PHENYLENEDIAMINE; 4-Chloro-1,2-diaminobenzene; 4-Chloro-1,2-PhenylenediaMine; 4-氯-1,2-苯二胺; 4-氯邻苯二胺

Database IDs

• CAS Number: 95-83-0
• EC Number: 202-456-8
• MDL Number: MFCD00011691
• Beilstein Number: 508472
• PubChem SID: 24846834; 162035413; 24854541
• PubChem CID: 7263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.914005
• LogD (pH = 7.4): 0.91936976
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.469305 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C; 70-73 °C(lit.); 70-74°C; 71-73°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: SS8850000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-40; 45-46
• Safety Statements: 26-36/37; 53-20-36-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351; H340-H350
• GHS Precautionary statements: P261-P281-P305 + P351 + P338; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥95.0% (NT); 95+%; 97%
• Grade: technical
• Linear Formula: ClC6H3(NH2)2

DETAILS

MP Biomedicals - 05205690

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 108871

Packaging
5, 25 g in glass bottle
Application
Undergoes cyclizations1 and cyclocondensations2 to form benzimidazoles.