3-chloro-2,2-bis(chloromethyl)propan-1-ol

• ChemBase ID: 65375
• Molecular Formular: C5H9Cl3O
• Molecular Mass: 191.48336
• Monoisotopic Mass: 189.97189795
• SMILES: C(CO)(CCl)(CCl)CCl
• Canonical SMILES: OCC(CCl)(CCl)CCl
• InChI: InChI=1S/C5H9Cl3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
• InChIKey: VRWHPVMGJTYPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-bis(chloromethyl)propan-1-ol
• IUPAC Traditional name: 3-chloro-2,2-bis(chloromethyl)propan-1-ol
• Synonyms: 3-Chloro-2,2-bis(chloromethyl)propan-1-ol

Database IDs

• CAS Number: 813-99-0
• MDL Number: MFCD00087386
• PubChem SID: 162031114
• PubChem CID: 347153

CALCULATED PROPERTIES

• Acid pKa: 14.996475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3251891
• LogD (pH = 7.4): 1.325189
• Log P: 1.3251891
• Molar Refractivity: 40.8807 cm^3
• Polarizability: 16.225655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%