4-bromo-2-chloro-6-methylaniline

• ChemBase ID: 77919
• Molecular Formular: C7H7BrClN
• Molecular Mass: 220.49418
• Monoisotopic Mass: 218.94503891
• SMILES: Brc1cc(c(c(c1)C)N)Cl
• Canonical SMILES: Brc1cc(C)c(c(c1)Cl)N
• InChI: InChI=1S/C7H7BrClN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3
• InChIKey: DIXGIKZIIZRFKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-methylaniline
• IUPAC Traditional name: 4-bromo-2-chloro-6-methylaniline
• Synonyms: 4-Bromo-6-chloro-o-toluidine; 4-Bromo-2-chloro-6-methylaniline; 4-Bromo-2-chloro-6-methylaniline; 4-Bromo-2-chloro-6-methylbenzenamine; 4-溴-6-氯-邻甲苯胺; 4-溴-2-氯-6-甲苯胺; 4-溴-2-氯-6-甲基苯胺

Database IDs

• CAS Number: 30273-42-8
• MDL Number: MFCD00041432
• Beilstein Number: 2717133
• PubChem SID: 24883606; 162042760; 24883913
• PubChem CID: 2769626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0303025
• LogD (pH = 7.4): 3.0305357
• Log P: 3.0305386
• Molar Refractivity: 48.2272 cm^3
• Polarizability: 17.977985 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 38-42 °C(lit.); 38-42°C; 41-45 °C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33; 36/37/38-42/43
• Safety Statements: 26-36/37-45; 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-H334-H335; H331-H302-H312-H373
• GHS Precautionary statements: P260-P261-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C7H7BrClN

DETAILS

Sigma Aldrich - 652938

Packaging
5 g in glass bottle

Sigma Aldrich - 648752

Packaging
5, 25 g in glass bottle