(2S)-3-chloropropane-1,2-diol

• ChemBase ID: 150406
• Molecular Formular: C3H7ClO2
• Molecular Mass: 110.53948
• Monoisotopic Mass: 110.01345714
• SMILES: C([C@@H](CCl)O)O
• Canonical SMILES: OC[C@@H](CCl)O
• InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2/t3-/m1/s1
• InChIKey: SSZWWUDQMAHNAQ-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-chloropropane-1,2-diol
• IUPAC Traditional name: (2S)-3-chloropropane-1,2-diol
• Synonyms: (S)-α-Glycerol chlorohydrin; (S)-(+)-3-Chloro-1,2-propanediol; (S)-3-Chloropropane-1,2-diol; (S)-(+)-3-氯-1,2-丙二醇

Database IDs

• CAS Number: 60827-45-4
• MDL Number: MFCD00210270
• Beilstein Number: 2202929
• PubChem SID: 24878436; 162244567
• PubChem CID: 148904

CALCULATED PROPERTIES

• Acid pKa: 13.571293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48442218
• LogD (pH = 7.4): -0.48442245
• Log P: -0.48442218
• Molar Refractivity: 23.5671 cm^3
• Polarizability: 9.458508 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 213 °C(lit.); 213°C
• Flash Point: 113 °C; 126°C(258°F); 235.4 °F
• Density: 1.322; 1.322 g/mL at 25 °C(lit.)
• Refractive Index: 1.4800; n20/D 1.480(lit.)
• Optical Rotation: +0.9 (neat)

Safety Information

• RTECS: TY4202300
• European Hazard Symbols: Toxic (T)
• UN Number: 2689; UN2689
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-25-41; 60-21-23/25-37/38-41-68
• Safety Statements: 26-28-39-45; 53-4-9-20-23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H318; H301-H331-H312-H315-H335-H360-H341-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P301 + P310-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 2689 6.1/PG 3

Product Information

• Purity: 95+%; 97%; 98%, ee 98%
• Optical Purity: ee: 97% (GLC)
• Linear Formula: ClCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 540064

Packaging
5 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.