3-chloro-2,2-dimethylpropan-1-ol

• ChemBase ID: 149027
• Molecular Formular: C5H11ClO
• Molecular Mass: 122.59324
• Monoisotopic Mass: 122.04984265
• SMILES: CC(C)(CO)CCl
• Canonical SMILES: OCC(CCl)(C)C
• InChI: InChI=1S/C5H11ClO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
• InChIKey: CAZPRAORHCOIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-chloro-2,2-dimethylpropan-1-ol
• Synonyms: 2-Chloromethyl-2-methyl-1-propanol; 3-Chloro-2,2-dimethyl-1-propanol; 2-氯甲基-2-甲基-1-丙醇; 3-氯-2,2-二甲基-1-丙醇

Database IDs

• CAS Number: 13401-56-4
• EC Number: 236-488-9
• MDL Number: MFCD00004684
• PubChem SID: 162243196; 24851378
• PubChem CID: 83407

CALCULATED PROPERTIES

• Acid pKa: 15.089304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1775477
• LogD (pH = 7.4): 1.1775477
• Log P: 1.1775477
• Molar Refractivity: 31.2293 cm^3
• Polarizability: 12.401461 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.)
• Boiling Point: 87 °C/35 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: ClCH2C(CH3)2CH2OH

DETAILS

Sigma Aldrich - 189316

Packaging
50, 250 g in glass bottle