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

• ChemBase ID: 141874
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: CNCc1ccccc1Br
• Canonical SMILES: CNCc1ccccc1Br
• InChI: InChI=1S/C8H10BrN/c1-10-6-7-4-2-3-5-8(7)9/h2-5,10H,6H2,1H3
• InChIKey: TUADRPBKJHMHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(2-bromophenyl)methyl](methyl)amine
• Synonyms: (2-Bromobenzyl)methylamine; 2-Bromo-N-methylbenzylamine; (2-Bromobenzyl)methylamine; (2-溴苄基)甲基胺; 2-溴-N-甲基苯甲胺

Database IDs

• CAS Number: 698-19-1
• MDL Number: MFCD05262953
• PubChem SID: 162236107; 24882392
• PubChem CID: 522360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.59903157
• LogD (pH = 7.4): 1.0198454
• Log P: 2.3003473
• Molar Refractivity: 46.9288 cm^3
• Polarizability: 18.252573 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-74 °C/2 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.358 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5670(lit.)

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-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 631167

Packaging
1, 5 g in glass bottle