(4-bromophenyl)methanol

• ChemBase ID: 2535
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: OCc1ccc(Br)cc1
• Canonical SMILES: OCc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
• InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanol
• IUPAC Traditional name: para-bromobenzyl alcohol
• Synonyms: 4-Bromobenzyl alcohol 98%; Para-Bromobenzyl Alcohol; p-BROMOBENZYL ALCOHOL; 4-Bromobenzyl alcohol; (4-Bromophenyl)methanol; 4-溴苄醇

Database IDs

• CAS Number: 873-75-6
• EC Number: 212-851-7
• MDL Number: MFCD00004650
• Beilstein Number: 1931620
• PubChem SID: 46507455; 24850087; 24851248; 160965985
• PubChem CID: 70119

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.975241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9746487
• LogD (pH = 7.4): 1.9746487
• Log P: 1.9746487
• Molar Refractivity: 40.4967 cm^3
• Polarizability: 15.595116 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.01
• LOG S: -1.79
• Solubility (Water): 3.01e+00 g/l

PROPERTIES

Physical Property

• Solubility: 2.2 mg/mL at 20 oC [BEILSTEIN]
• Melting Point: 75-77 °C(lit.); 76-78°C; 76-79°C; 77-79 °C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ALOX12(239), ALOX15(246)

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4CH2OH

DETAILS

MP Biomedicals - 05215351

MP Biomedicals Rare Chemical collection

DrugBank - DB02822

Drug information: experimental

Sigma Aldrich - 187054

Packaging
10, 50 g in glass bottle