3-bromo-2,2-dimethylpropan-1-ol

• ChemBase ID: 148396
• Molecular Formular: C5H11BrO
• Molecular Mass: 167.04424
• Monoisotopic Mass: 165.99932697
• SMILES: CC(C)(CO)CBr
• Canonical SMILES: OCC(CBr)(C)C
• InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
• InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-bromo-2,2-dimethylpropan-1-ol
• Synonyms: 3-Bromo-2,2-dimethyl-1-propanol; 3-溴-2,2-二甲基-1-丙醇

Database IDs

• CAS Number: 40894-00-6
• MDL Number: MFCD00004683
• PubChem SID: 162242572; 24858738
• PubChem CID: 142501

CALCULATED PROPERTIES

• Acid pKa: 15.100409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.363043
• LogD (pH = 7.4): 1.363043
• Log P: 1.363043
• Molar Refractivity: 34.2128 cm^3
• Polarizability: 13.363661 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 184-187 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.358 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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%
• Linear Formula: BrCH2C(CH3)2CH2OH

DETAILS

Sigma Aldrich - 309559

Packaging
5 mL in glass bottle