methyl 2-chloro-3-hydroxypropanoate

• ChemBase ID: 140631
• Molecular Formular: C4H7ClO3
• Molecular Mass: 138.54958
• Monoisotopic Mass: 138.00837176
• SMILES: COC(=O)C(CO)Cl
• Canonical SMILES: COC(=O)C(CO)Cl
• InChI: InChI=1S/C4H7ClO3/c1-8-4(7)3(5)2-6/h3,6H,2H2,1H3
• InChIKey: IPNQALYYANAHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-chloro-3-hydroxypropanoate
• Synonyms: 2-Chloro-3-hydroxypropionic acid methyl ester; Methyl 2-chloro-3-hydroxypropionate; 2-氯-3-羟基丙酸甲脂; 2-氯-3-羟基丙酸甲酯; 2-氯-3-羟基丙酸甲脂

Database IDs

• CAS Number: 98070-39-4
• MDL Number: MFCD07368971
• PubChem SID: 24885449; 162234872
• PubChem CID: 2769631

CALCULATED PROPERTIES

• Acid pKa: 14.206954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018253574
• LogD (pH = 7.4): -0.018253641
• Log P: -0.018253572
• Molar Refractivity: 28.2036 cm^3
• Polarizability: 11.515703 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-108 °C/20 mmHg; 105-109°C/20mm
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Density: 1.319; 1.319 g/mL at 25 °C
• Refractive Index: 1.4536; n20/D 1.4536

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H7ClO3

DETAILS

Sigma Aldrich - 678724

Packaging
1 g in glass bottle