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

• ChemBase ID: 66358
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: N(C)Cc1ccc(cc1)Br
• Canonical SMILES: CNCc1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrN/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
• InChIKey: URFJXIULELMVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-bromophenyl)methyl](methyl)amine
• Synonyms: (4-Bromobenzyl)methylamine; 4-Bromo-N-methylbenzylamine; (4-Bromobenzyl)methylamine; N-Methyl-4-broMobenzylaMine; (4-溴苄基)甲胺; 4-溴-N-甲基苄胺

Database IDs

• CAS Number: 699-03-6
• MDL Number: MFCD04632143
• PubChem SID: 24882390; 162032096
• PubChem CID: 485400

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.882547
• LogD (pH = 7.4): 0.15557298
• Log P: 2.3003473
• Molar Refractivity: 46.9288 cm^3
• Polarizability: 18.251732 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-219 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.00 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5650(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: 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: BrC6H4CH2NHCH3

DETAILS

Sigma Aldrich - 631140

Packaging
1, 5 g in glass bottle