(2E)-3-(4-fluorophenyl)prop-2-enoyl chloride

• ChemBase ID: 57152
• Molecular Formular: C9H6ClFO
• Molecular Mass: 184.5947432
• Monoisotopic Mass: 184.00912071
• SMILES: C(=O)(/C=C/c1ccc(cc1)F)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C9H6ClFO/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6H/b6-3+
• InChIKey: GLBIKPKWQDIQCJ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-fluorophenyl)prop-2-enoyl chloride; 3-(4-fluorophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(4-fluorophenyl)prop-2-enoyl chloride; 3-(4-fluorophenyl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(4-Fluorophenyl)acryloyl chloride; 4-Fluorocinnamoyl chloride; 对氟肉桂酰氯

Database IDs

• CAS Number: 13565-08-7
• MDL Number: MFCD03424740
• PubChem SID: 162061915; 24883389
• PubChem CID: 5706471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8121178
• LogD (pH = 7.4): 2.8121178
• Log P: 2.8121178
• Molar Refractivity: 47.1348 cm^3
• Polarizability: 17.315111 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C(lit.)
• Boiling Point: 90 °C/0.1 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 2928
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-36/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2928 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH=CHCOCl

DETAILS

Sigma Aldrich - 645591

Packaging
1, 10 g in glass bottle