5-bromo-2-methylaniline

• ChemBase ID: 68766
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(ccc(c1)Br)C
• Canonical SMILES: Brc1ccc(c(c1)N)C
• InChI: InChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
• InChIKey: RXQNKKRGJJRMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylaniline
• IUPAC Traditional name: 3-bromo-6-methylaniline
• Synonyms: 5-Bromo-2-methylaniline; 2-Amino-4-bromotoluene; 5-Bromo-o-toluidine; 5-Bromo-2-methylaniline; 5-溴-邻甲苯胺; 5-溴-2-甲基苯胺

Database IDs

• CAS Number: 39478-78-9
• EC Number: 254-467-2
• MDL Number: MFCD00800678
• PubChem SID: 162034496; 24873789
• PubChem CID: 2734805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.422574
• LogD (pH = 7.4): 2.4264443
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.005756 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 °C(lit.)
• Boiling Point: 139 °C/17 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.49 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.614(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 515019

Packaging
5, 25 g in glass bottle