1-chloro-3-methoxypropan-2-ol

• ChemBase ID: 156638
• Molecular Formular: C4H9ClO2
• Molecular Mass: 124.56606
• Monoisotopic Mass: 124.02910721
• SMILES: COCC(CCl)O
• Canonical SMILES: COCC(CCl)O
• InChI: InChI=1S/C4H9ClO2/c1-7-3-4(6)2-5/h4,6H,2-3H2,1H3
• InChIKey: FOLYKNXDLNPWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methoxypropan-2-ol
• IUPAC Traditional name: 1-chloro-3-methoxypropan-2-ol
• Synonyms: 1-Chloro-3-methoxy-2-propanol; 3-Chloro-1-methoxy-2-propanol; 1-氯-3-甲氧基-2-丙醇; 3-氯-1-甲氧基-2-丙醇

Database IDs

• CAS Number: 4151-97-7
• EC Number: 223-982-4
• MDL Number: MFCD00018935
• Beilstein Number: 1697491
• PubChem SID: 162250775
• PubChem CID: 97988

CALCULATED PROPERTIES

• Acid pKa: 13.600209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15870434
• LogD (pH = 7.4): 0.15870406
• Log P: 0.15870434
• Molar Refractivity: 28.3183 cm^3
• Polarizability: 11.330419 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-172 °C; 171°C
• Flash Point: 162 °F; 72 °C; 72°C(161°F)
• Density: 1.161
• Refractive Index: 1.4463

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 23-26-36; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H319-H227
• GHS Precautionary statements: P210-P280-P305+P351+P338-P301+P312-P403+P235-P501A

Product Information

• Purity: ≥98.0% (GC); 98+%
• Grade: purum
• Linear Formula: ClCH2CH(OH)CH2OCH3