methyl (2S)-2-chloropropanoate

• ChemBase ID: 149666
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: C[C@@H](C(=O)OC)Cl
• Canonical SMILES: COC(=O)[C@@H](Cl)C
• InChI: InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3/t3-/m0/s1
• InChIKey: JLEJCNOTNLZCHQ-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-chloropropanoate
• IUPAC Traditional name: methyl (2S)-2-chloropropanoate
• Synonyms: (S)-Methyl 2-chloropropanoate; (-)-Methyl (S)-2-chloropropionate; (-)-(S)-2-氯丙酸甲酯

Database IDs

• CAS Number: 73246-45-4
• EC Number: 412-470-8
• MDL Number: MFCD00062941
• Beilstein Number: 1720589
• PubChem SID: 24855864; 162243829; 24854845
• PubChem CID: 135535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0286564
• LogD (pH = 7.4): 1.0286564
• Log P: 1.0286564
• Molar Refractivity: 26.6599 cm^3
• Polarizability: 10.802506 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82 °C/110 mmHg(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.); n20/D 1.418
• Optical Rotation: [α]20/D -26°, neat; [α]20/D -27±2°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2933
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36-48/22
• Safety Statements: 23-26-36
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H373
• GHS Precautionary statements: 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 2933 3/PG 3

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 95+%; 98%; 99%
• Grade: purum
• Optical Purity: ee: 97% (GLC)
• Linear Formula: CH3CH(Cl)CO2CH3

DETAILS

Sigma Aldrich - 247030

Application
Chiral starting material.
Packaging
5 g in glass bottle