3-(2-chlorophenyl)prop-2-enoyl chloride

• ChemBase ID: 57149
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: C(=C\C(=O)Cl)/c1c(cccc1)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C9H6Cl2O/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H/b6-5+
• InChIKey: ZAUFNZFFWDQKPL-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)prop-2-enoyl chloride; (2E)-3-(2-chlorophenyl)prop-2-enoyl chloride
• IUPAC Traditional name: 3-(2-chlorophenyl)prop-2-enoyl chloride; (2E)-3-(2-chlorophenyl)prop-2-enoyl chloride
• Synonyms: 2-Chlorocinnamoyl chloride; 3-(2-Chlorophenyl)prop-2-enoyl chloride; 3-(2-Chlorophenyl)acryloyl chloride; 2-Chlorocinnamoyl chloride; (2E)-3-(2-Chlorophenyl)acryloyl chloride; 2-氯肉桂酰氯

Database IDs

• CAS Number: 35086-82-9
• MDL Number: MFCD00039311
• Beilstein Number: 956921
• PubChem SID: 162061912; 24878201
• PubChem CID: 5702880

CALCULATED PROPERTIES

• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2734606
• LogD (pH = 7.4): 3.2734606
• Log P: 3.2734606
• Molar Refractivity: 51.7232 cm^3
• Polarizability: 19.503504 Å^3

PROPERTIES

Physical Property

• Melting Point: 34-38°C; 34-39°C
• Boiling Point: 155-160°C/12mm; 155-160°C/12mm
• Flash Point: 185 °F; 85 °C; 85°C

Safety Information

• Storage Warning: Air & Moisture Sensitive; Corrosive/Moisture Sensitive/Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3261 8/PG 2

Product Information

• Purity: 94%; 97%
• Linear Formula: ClC6H4CH=CHCOCl

DETAILS

Sigma Aldrich - 537209

Packaging
5 g in glass bottle