methyl 5-(chloromethyl)furan-2-carboxylate

• ChemBase ID: 33752
• Molecular Formular: C7H7ClO3
• Molecular Mass: 174.58168
• Monoisotopic Mass: 174.00837176
• SMILES: c1(oc(cc1)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CCl
• InChI: InChI=1S/C7H7ClO3/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
• InChIKey: PWXMEBZOKUPCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chloromethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(chloromethyl)furan-2-carboxylate
• Synonyms: Methyl 5-(chloromethyl)-2-furoate; Methyl 5-(chloromethyl)furan-2-carboxylate; Methyl 5-(chloromethyl)-2-furate; Methyl 5-(chloromethyl)-2-furoate; methyl 5-(chloromethyl)furan-2-carboxylate; 5-(氯甲基)2-呋喃甲酸甲酯; 5-(氯甲基)-2-糠酸甲酯

Database IDs

• CAS Number: 2144-37-8
• EC Number: 218-405-8
• MDL Number: MFCD00020922
• PubChem SID: 24878546; 160997059
• PubChem CID: 75065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5442126
• LogD (pH = 7.4): 1.5442126
• Log P: 1.5442126
• Molar Refractivity: 40.2186 cm^3
• Polarizability: 15.421407 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36 °C(lit.); 32-36°C
• Boiling Point: 50°C/1mm
• Flash Point: >110°C
• Partition Coefficient: 1.303

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H7ClO3

DETAILS

Sigma Aldrich - 541567

Packaging
1, 5 g in glass bottle