2-(3-bromophenyl)ethan-1-amine

• ChemBase ID: 141699
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: c1cc(cc(c1)Br)CCN
• Canonical SMILES: NCCc1cccc(c1)Br
• InChI: InChI=1S/C8H10BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
• InChIKey: ORHRHMLEFQBHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-bromophenyl)ethanamine
• Synonyms: 3-Bromophenethylamine; 3-Bromophenethylamine; (3-BROMOBENZYL)METHYLAMINE; 3-溴苯乙胺

Database IDs

• CAS Number: 67344-77-8; 58971-11-2
• MDL Number: MFCD01310790
• PubChem SID: 162235933; 24878013
• PubChem CID: 7021736

CALCULATED PROPERTIES

• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8522536
• LogD (pH = 7.4): -0.13020112
• Log P: 2.156428
• Molar Refractivity: 46.9092 cm^3
• Polarizability: 18.18207 Å^3

PROPERTIES

Physical Property

• Boiling Point: 239-240 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.406 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5740(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H4(CH2)2NH2

DETAILS

Sigma Aldrich - 534080

Packaging
5, 10 g in glass bottle