2-bromo-5-methylaniline

• ChemBase ID: 67456
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1c(ccc(c1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)N)Br
• InChI: InChI=1S/C7H8BrN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: QTAQWOXSUFGGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylaniline
• IUPAC Traditional name: 2-bromo-5-methylaniline
• Synonyms: 2-Bromo-5-methylaniline; 2-Bromo-5-methylaniline; 2-溴-5-甲基苯胺

Database IDs

• CAS Number: 53078-85-6
• MDL Number: MFCD01806278
• PubChem SID: 162033191
• PubChem CID: 6422065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4226096
• LogD (pH = 7.4): 2.4264448
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.010214 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.486 g/mL at 25 °C
• Refractive Index: n20/D 1.603
• Hydrophobicity(logP): 2.607

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8BrN

DETAILS

Sigma Aldrich - 686409

Packaging
5, 25 g in glass bottle