1-(3-bromopropyl)-4-methoxybenzene

• ChemBase ID: 141452
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: COc1ccc(cc1)CCCBr
• Canonical SMILES: BrCCCc1ccc(cc1)OC
• InChI: InChI=1S/C10H13BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
• InChIKey: CPHLODVMQBMDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-bromopropyl)-4-methoxybenzene
• Synonyms: 3-(4-Methoxyphenyl)propyl bromide; 4-(3-Bromopropyl)anisole; 1-(3-Bromopropyl)-4-methoxybenzene; 3-(4-甲氧基苯基)丙基溴; 4-(3-溴丙基)苯甲醚; 1-(3-溴丙基)-4-甲氧基苯

Database IDs

• CAS Number: 57293-19-3
• MDL Number: MFCD00155066
• PubChem SID: 162235686
• PubChem CID: 12776996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3215418
• LogD (pH = 7.4): 3.3215418
• Log P: 3.3215418
• Molar Refractivity: 54.7276 cm^3
• Polarizability: 20.937662 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106 °C/0.2 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.311 g/mL at 25 °C
• Refractive Index: n20/D 1.548

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34-52/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-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 3265 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H13BrO

DETAILS

Sigma Aldrich - 696137

Packaging
1 g in glass bottle