2-(3-bromo-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 6955
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1c(c(cc(c1)CCN)Br)OC
• Canonical SMILES: NCCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C9H12BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
• InChIKey: JHVALSRTUOVNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-bromo-4-methoxyphenyl)ethanamine
• Synonyms: 3-Bromo-4-methoxyphenethylamine; 3-Bromo-4-methoxyphenethylamine; 3-Bromo-4-methoxyphenethylamine; 2-(3-Bromo-4-methoxyphenyl)ethylamine; 3-溴-4-甲氧基苯乙胺; 2-(3-溴-4-甲氧基苯基)乙胺

Database IDs

• CAS Number: 159465-27-7
• MDL Number: MFCD00153891
• Beilstein Number: 3250744
• PubChem SID: 24879852; 160970262
• PubChem CID: 2735581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0114714
• LogD (pH = 7.4): -0.31157586
• Log P: 1.9987568
• Molar Refractivity: 53.3724 cm^3
• Polarizability: 20.74389 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C/1mm; 114°C/1mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.389; 1.389 g/mL at 25 °C(lit.); 1.41
• Refractive Index: 1.5800; n20/D >1.5800(lit.)

Safety Information

• Storage Warning: 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: 23-26-36/37/39-45; 26-36/37/39-45
• 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: 97%; 98%
• Linear Formula: BrC6H3(OCH3)(CH2CH2NH2)

DETAILS

Sigma Aldrich - 560197

Packaging
1, 5 g in glass bottle