1-(3-bromophenyl)ethan-1-ol

• ChemBase ID: 144645
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: CC(c1cccc(c1)Br)O
• Canonical SMILES: Brc1cccc(c1)C(O)C
• InChI: InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
• InChIKey: ULMJQMDYAOJNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-bromophenyl)ethanol
• Synonyms: 3-Bromophenyl methyl carbinol; 3-Bromo-α-methylbenzyl alcohol; 3-溴苯基甲基甲醇; 3-溴-α-甲基苯甲醇

Database IDs

• CAS Number: 52780-14-0
• EC Number: 258-177-7
• MDL Number: MFCD00021863
• PubChem SID: 24878509; 162238857
• PubChem CID: 98479

CALCULATED PROPERTIES

• Acid pKa: 14.733875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3912237
• LogD (pH = 7.4): 2.3912237
• Log P: 2.3912237
• Molar Refractivity: 44.9155 cm^3
• Polarizability: 17.406967 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125.6 °F; 52 °C

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: BrC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 541028

Packaging
25 g in glass bottle