(2S)-2-chloropropan-1-ol

• ChemBase ID: 150573
• Molecular Formular: C3H7ClO
• Molecular Mass: 94.54008
• Monoisotopic Mass: 94.01854252
• SMILES: C[C@@H](CO)Cl
• Canonical SMILES: C[C@@H](CO)Cl
• InChI: InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3/t3-/m0/s1
• InChIKey: VZIQXGLTRZLBEX-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-chloropropan-1-ol
• IUPAC Traditional name: (2S)-2-chloropropan-1-ol
• Synonyms: (S)-(+)-2-Chloro-1-propanol; (S)-(+)-2-氯-1-丙醇

Database IDs

• CAS Number: 19210-21-0
• MDL Number: MFCD00010812
• PubChem SID: 162244734; 24857868
• PubChem CID: 641045

CALCULATED PROPERTIES

• Acid pKa: 14.48176
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5624878
• LogD (pH = 7.4): 0.5624878
• Log P: 0.5624878
• Molar Refractivity: 22.0234 cm^3
• Polarizability: 8.755447 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70.3 °C/75 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 1.103 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Optical Rotation: [α]19/D +17.5°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2611
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-20/21/22-36
• Safety Statements: 16-26-27-36/37/39-45
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2611 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3CH(Cl)CH2OH

DETAILS

Sigma Aldrich - 296708

Packaging
1 g in glass bottle
250 mg in glass bottle