(2E)-3-phenylprop-2-enoyl chloride

• ChemBase ID: 123343
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: C(=O)(/C=C/c1ccccc1)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
• InChIKey: WOGITNXCNOTRLK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-enoyl chloride; 3-phenylprop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-phenylprop-2-enoyl chloride; 3-phenylprop-2-enoyl chloride
• Synonyms: cinnamoyl chloride; trans-3-Phenylacryloyl chloride; Cinnamoyl chloride; trans-Cinnamoyl chloride; 反式-3-苯基丙烯酰氯; 肉桂酰氯; 反-肉桂酰氯; 反式肉桂酰氯

Database IDs

• CAS Number: 17082-09-6; 102-92-1
• EC Number: 203-065-5
• MDL Number: MFCD00000732
• Beilstein Number: 606265
• Merck Index: 142301
• PubChem SID: 162217696; 24893025
• PubChem CID: 5354261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.669416
• LogD (pH = 7.4): 2.669416
• Log P: 2.669416
• Molar Refractivity: 46.9184 cm^3
• Polarizability: 17.605965 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble0.1 g/mL, clear
• Melting Point: 34-36 °C; 35-37 °C(lit.); 35-37°C
• Boiling Point: 256-258 °C(lit.); 256-258°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.162
• Refractive Index: 1.5845

Safety Information

• Storage Warning: Moisture Sensitive
• 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: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 97%; 98%
• Grade: purum
• Linear Formula: C6H5CH=CHCOCl
• Empirical Formula (Hill Notation): C9H7ClO

DETAILS

Sigma Aldrich - C81101

Packaging
100, 500 g in poly bottle
5 g in glass bottle