4-bromobenzene-1,2-diamine

• ChemBase ID: 34838
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: c1(cc(ccc1N)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)N
• InChI: InChI=1S/C6H7BrN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2
• InChIKey: WIHHVKUARKTSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,2-diamine
• IUPAC Traditional name: 4-bromobenzene-1,2-diamine
• Synonyms: 2-Amino-4-bromophenylamine; 4-bromo-1,2-benzenediamine; 4-Bromophenylene-1,2-diamine; 3,4-Diaminobromobenzene; 4-Bromobenzene-1,2-diamine; 4-Bromo-1,2-diaminobenzene; 4-Bromo-o-phenylenediamine; 4-Bromo-2-aminoaniline; 4-Bromo-o-phenylenediamine; 4-Bromo-1,2-diaminobenzene; 3,4-二氨基溴苯; 4-溴-邻苯二胺; 4-溴-1,2-苯二胺

Database IDs

• CAS Number: 1575-37-7
• MDL Number: MFCD02660622
• PubChem SID: 160998145; 24883092
• PubChem CID: 323593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0745878
• LogD (pH = 7.4): 1.0840249
• Log P: 1.0841465
• Molar Refractivity: 43.0816 cm^3
• Polarizability: 15.4387665 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 64-66°C; 65-69 °C (dec.)(lit.); 65-69°C
• Hydrophobicity(logP): 0.835

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36/38-43
• Safety Statements: 26-36/37; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319; H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H7BrN2

DETAILS

Sigma Aldrich - 640441

Packaging
5, 25, 100 g in glass bottle