ethyl 5-(chloromethyl)furan-2-carboxylate

• ChemBase ID: 73356
• Molecular Formular: C8H9ClO3
• Molecular Mass: 188.60826
• Monoisotopic Mass: 188.02402183
• SMILES: o1c(ccc1C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1ccc(o1)CCl
• InChI: InChI=1S/C8H9ClO3/c1-2-11-8(10)7-4-3-6(5-9)12-7/h3-4H,2,5H2,1H3
• InChIKey: JBACYJRMCXLIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)furan-2-carboxylate
• Synonyms: Ethyl 5-(chloromethyl)-2-furoate 95+%; Ethyl 5-(chloromethyl)-2-furancarboxylate; ethyl 5-(chloromethyl)furan-2-carboxylate; 5-(氯甲基)-2-呋喃甲酸乙酯

Database IDs

• CAS Number: 2528-00-9
• MDL Number: MFCD00173837
• PubChem SID: 162038276; 24867162
• PubChem CID: 263166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9010206
• LogD (pH = 7.4): 1.9010206
• Log P: 1.9010206
• Molar Refractivity: 44.9672 cm^3
• Polarizability: 17.23588 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/0.75mm; 115 °C/0.015 mmHg(lit.)
• Flash Point: >110°C; >113 °C; >235.4 °F
• Density: 1.225; 1.225 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.511(lit.)
• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H9ClO3

DETAILS

Sigma Aldrich - 433993

Packaging
5 g in glass bottle