methyl 2-chloropropanoate

• ChemBase ID: 89485
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: O=C(OC)C(C)Cl
• Canonical SMILES: COC(=O)C(Cl)C
• InChI: InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3
• InChIKey: JLEJCNOTNLZCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloropropanoate
• IUPAC Traditional name: methyl 2-chloropropanoate
• Synonyms: Methyl 2-chloropropionate; (±)-Methyl 2-chloropropionate; Methyl 2-chloropropionate; 2-Chloropropionic acid methyl ester; Methyl 2-chloropropanoate; (±)-2-氯丙酸甲酯; 2-氯丙酸甲酯

Database IDs

• CAS Number: 17639-93-9
• EC Number: 241-624-5
• MDL Number: MFCD00000863
• Beilstein Number: 1421535
• PubChem SID: 162076365; 24848393
• PubChem CID: 28659

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

• Melting Point: <-10°C
• Boiling Point: 132-133 °C(lit.); 132-133°C; 132-133°C
• Flash Point: 100.4 °F; 38 °C; 38°C(100°F)
• Density: 1.075 g/mL at 25 °C(lit.); 1.140
• Refractive Index: 1.4170; n20/D 1.417(lit.)
• Vapor Pressure: 5.25 mmHg ( 20 °C)
• Vapor Density: 4.22 (vs air)

Safety Information

• RTECS: UE9100000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2933; UN2933
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-34; 10-36/37/38
• Safety Statements: 26-36; 7-20-26-33-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Warning
• Explode Limits: 19 %
• GHS Hazard statements: H226-H315-H319-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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: 95+%; 97%
• Linear Formula: CH3CHClCOOCH3

DETAILS

Sigma Aldrich - 139130

Packaging
50 g in glass bottle