(2R)-3-bromo-2-methylpropan-1-ol

• ChemBase ID: 144734
• Molecular Formular: C4H9BrO
• Molecular Mass: 153.01766
• Monoisotopic Mass: 151.98367691
• SMILES: C[C@H](CO)CBr
• Canonical SMILES: OC[C@H](CBr)C
• InChI: InChI=1S/C4H9BrO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3/t4-/m0/s1
• InChIKey: KIBOHRIGZMLNNS-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-bromo-2-methylpropan-1-ol
• IUPAC Traditional name: (2R)-3-bromo-2-methylpropan-1-ol
• Synonyms: (R)-(-)-3-Bromo-2-methyl-1-propanol; (R)-(-)-3-溴-2-甲基-1-丙醇

Database IDs

• CAS Number: 93381-28-3
• MDL Number: MFCD00013302
• Beilstein Number: 3600269
• PubChem SID: 162238946; 24850559; 24859485
• PubChem CID: 10441885

CALCULATED PROPERTIES

• Acid pKa: 15.45289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.87069136
• LogD (pH = 7.4): 0.87069136
• Log P: 0.87069136
• Molar Refractivity: 29.8699 cm^3
• Polarizability: 11.575423 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74 °C/9 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.461 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.482; n20/D 1.484(lit.)
• Optical Rotation: [α]20/D -6.5±1°, c = 2% in chloroform; [α]25/D -6.6°, c = 2 in chloroform

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Linear Formula: BrCH2CH(CH3)CH2OH

DETAILS

Sigma Aldrich - 325066

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 17619

Other Notes
Chiral building block for various alkylation and coupling reactions1,2,3,4