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

• ChemBase ID: 69872
• Molecular Formular: C8H10BrN
• Molecular Mass: 200.0757
• Monoisotopic Mass: 198.99966133
• SMILES: C(Cc1c(cccc1)Br)N
• Canonical SMILES: NCCc1ccccc1Br
• InChI: InChI=1S/C8H10BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
• InChIKey: ITRNQMJXZUWZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 698-19-1; 65185-58-2
• MDL Number: MFCD01529874
• PubChem SID: 162035597; 24878014
• PubChem CID: 2734091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8495904
• LogD (pH = 7.4): -0.092041396
• Log P: 2.156428
• Molar Refractivity: 46.9092 cm^3
• Polarizability: 18.183372 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.); 253°C
• Density: 1.396; 1.396 g/mL at 25 °C(lit.)
• Refractive Index: 1.5770; n20/D 1.5770(lit.)
• Hydrophobicity(logP): 2.296

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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%; 95+%; 97%
• Linear Formula: BrC6H4CH2CH2NH2

DETAILS

Sigma Aldrich - 534099

General description
May darken in storage
Packaging
5, 10 g in glass bottle