3-chloro-2-(chloromethyl)-2-methylpropan-1-ol

• ChemBase ID: 137973
• Molecular Formular: C5H10Cl2O
• Molecular Mass: 157.0383
• Monoisotopic Mass: 156.0108703
• SMILES: CC(CO)(CCl)CCl
• Canonical SMILES: OCC(CCl)(CCl)C
• InChI: InChI=1S/C5H10Cl2O/c1-5(2-6,3-7)4-8/h8H,2-4H2,1H3
• InChIKey: DOANJBQUOFJQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-2-methylpropan-1-ol
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-2-methylpropan-1-ol
• Synonyms: 2,2-Bis(chloromethyl)-1-propanol; 2,2-双(氯甲基)-1-丙醇

Database IDs

• CAS Number: 5355-54-4
• EC Number: 226-338-0
• MDL Number: MFCD00004686
• PubChem SID: 162232232
• PubChem CID: 79312

CALCULATED PROPERTIES

• Acid pKa: 15.042948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2513684
• LogD (pH = 7.4): 1.2513684
• Log P: 1.2513684
• Molar Refractivity: 36.055 cm^3
• Polarizability: 14.299616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °C; 219.2 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H318-H335
• GHS Precautionary statements: P261-P264-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C5H10Cl2O