[(3-bromophenyl)methyl](methyl)amine

• ChemBase ID: 141730
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: CNCc1cccc(c1)Br
• Canonical SMILES: CNCc1cccc(c1)Br
• InChI: InChI=1S/C8H10BrN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
• InChIKey: QCEANFBGRBLXHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](methyl)amine
• Synonyms: 3-Bromo-N-methylbenzylamine; [(3-bromophenyl)methyl](methyl)amine; (3-Bromobenzyl)methylamine; 3-溴-N-甲基苄胺

Database IDs

• CAS Number: 67344-77-8
• MDL Number: MFCD04507522
• PubChem SID: 24882391; 162235964
• PubChem CID: 457588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8783659
• LogD (pH = 7.4): 0.18472806
• Log P: 2.3003473
• Molar Refractivity: 46.9288 cm^3
• Polarizability: 18.251757 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 231-232 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.461 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5650(lit.)
• Hydrophobicity(logP): 2.373

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• 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%
• Empirical Formula (Hill Notation): C8H10BrN

DETAILS

Sigma Aldrich - 631159

Packaging
1, 5 g in glass bottle