(1S)-1-(2-bromophenyl)ethan-1-ol

• ChemBase ID: 146748
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: C[C@@H](c1ccccc1Br)O
• Canonical SMILES: C[C@@H](c1ccccc1Br)O
• InChI: InChI=1S/C8H9BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: DZLZSFZSPIUINR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-bromophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(2-bromophenyl)ethanol
• Synonyms: (S)-(-)-2-Bromo-α-methylbenzyl alcohol; (1S)-1-(2-bromophenyl)ethan-1-ol; (S)-1-(2-BroMophenyl)ethanol; (S)-(-)-2-溴-α-甲基苯甲醇

Database IDs

• CAS Number: 114446-55-8
• MDL Number: MFCD00004509
• PubChem SID: 162240940; 24859653
• PubChem CID: 6950331

CALCULATED PROPERTIES

• Acid pKa: 14.626202
• 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: 17.407875 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58 °C(lit.)
• Boiling Point: 128 °C/15 mmHg(lit.)
• Optical Rotation: [α]30/D -54°, c = 1 in chloroform
• Hydrophobicity(logP): 2.276

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 327247

Packaging
1 g in glass bottle
Application
Used in the synthesis of chiral boronic acids, which serve as reagents for enantiomeric purity determination of diols by 1H-NMR.