3-[4-(3-chloro-3-oxoprop-1-en-1-yl)phenyl]prop-2-enoyl chloride

• ChemBase ID: 153043
• Molecular Formular: C12H8Cl2O2
• Molecular Mass: 255.09672
• Monoisotopic Mass: 253.99013486
• SMILES: c1c(ccc(c1)/C=C/C(=O)Cl)/C=C/C(=O)Cl
• Canonical SMILES: ClC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)Cl
• InChI: InChI=1S/C12H8Cl2O2/c13-11(15)7-5-9-1-2-10(4-3-9)6-8-12(14)16/h1-8H
• InChIKey: WQZLRZFBCIUDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-chloro-3-oxoprop-1-en-1-yl)phenyl]prop-2-enoyl chloride
• IUPAC Traditional name: 3-[4-(3-chloro-3-oxoprop-1-en-1-yl)phenyl]prop-2-enoyl chloride
• Synonyms: 1,4-Phenylenediacryloyl chloride; 1,4-Benzenediacrylic chloride; 1,4-Phenylenediacryloyl chloride, tech.; 1,4-亚苯基二丙烯酰氯; 1,4-亚苯基二丙烯酰氯, tech.

Database IDs

• CAS Number: 35288-49-4
• MDL Number: MFCD01109676
• PubChem SID: 24881056; 162247183
• PubChem CID: 5989690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.365586
• LogD (pH = 7.4): 3.365586
• Log P: 3.365586
• Molar Refractivity: 67.7788 cm^3
• Polarizability: 24.92146 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• 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: 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 1759 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: technical grade
• Linear Formula: C6H4(CH=CHCOCl)2

DETAILS

Sigma Aldrich - 589071

Packaging
1 g in glass bottle