(2E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120662
• Molecular Formular: C13H9ClO3
• Molecular Mass: 248.66176
• Monoisotopic Mass: 248.02402183
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: FPSINWFYJYHUBV-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid; 3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid; 3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(4-chlorophenyl)furan-2-yl)acrylic acid; 3-[5-(4-Chlorophenyl)furan-2-yl]acrylic acid; 3-[5-(4-氯苯基)呋喃-2-基]丙烯酸

Database IDs

• CAS Number: 58110-37-5
• MDL Number: MFCD00192863
• PubChem SID: 162215015; 24882397
• PubChem CID: 677287

CALCULATED PROPERTIES

• Acid pKa: 4.0079846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8657867
• LogD (pH = 7.4): 0.21313174
• Log P: 3.367604
• Molar Refractivity: 65.2693 cm^3
• Polarizability: 25.874537 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-199 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9CIO3

DETAILS

Sigma Aldrich - 631213

Packaging
1 g in glass bottle