1-(4-bromophenyl)ethan-1-ol

• ChemBase ID: 78175
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: OC(c1ccc(cc1)Br)C
• Canonical SMILES: CC(c1ccc(cc1)Br)O
• InChI: InChI=1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
• InChIKey: XTDTYSBVMBQIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-bromophenyl)ethanol
• Synonyms: 1-(4-bromophenyl)ethan-1-ol; 4-Bromo-α-methylbenzyl alcohol; p-BROMOPHENYLMETHYLCARBINOL; 1-(4-Bromophenyl)ethan-1-ol; 4-Bromophenyl methyl carbinol; 4-Bromo-alpha-methylbenzyl alcohol; 1-(4-Bromophenyl)ethanol; 4-Bromo-alpha-methylbenzyl alcohol; 1-(4-Bromophenyl)ethanol; 4-溴-α-甲基苯甲醇; 1-(4-溴苯基)乙醇

Database IDs

• CAS Number: 5391-88-8
• EC Number: 226-389-9
• MDL Number: MFCD00004514
• Beilstein Number: 2042029
• PubChem SID: 162042988; 24848743
• PubChem CID: 95352

CALCULATED PROPERTIES

• Acid pKa: 14.772234
• 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: 17.40694 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C; 36-38 °C(lit.); 36-38°C; 36-38°C
• Boiling Point: 119-121 °C/7 mmHg(lit.); 119-121°C/7mm; 119-121°C/7mm
• Flash Point: 145.4 °F; 63 °C; 63°C; 63°C(145°F)
• Density: 1.46 g/mL at 25 °C(lit.); 1.460; 1.463
• Refractive Index: 1.5680
• Hydrophobicity(logP): 2.276

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38; R:36/37/38
• Safety Statements: 23-26-37; 26; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: BrC6H4CH(CH3)OH

DETAILS

MP Biomedicals - 05203788

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 145769

Packaging
5, 100 g in glass bottle