but-2-enoyl chloride

• ChemBase ID: 106983
• Molecular Formular: C4H5ClO
• Molecular Mass: 104.5349
• Monoisotopic Mass: 104.00289246
• SMILES: C/C=C/C(=O)Cl
• Canonical SMILES: C/C=C/C(=O)Cl
• InChI: InChI=1S/C4H5ClO/c1-2-3-4(5)6/h2-3H,1H3
• InChIKey: RJUIDDKTATZJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enoyl chloride; (2E)-but-2-enoyl chloride
• IUPAC Traditional name: 2-butenoyl chloride
• Synonyms: CROTONYL CHLORIDE; (E)-but-2-enoyl chloride; Crotonoyl chloride; trans-2-Butenoyl chloride; Crotonyl chloride; (2E)-but-2-enoyl chloride; 巴豆酰氯; 反式-巴豆酰氯

Database IDs

• CAS Number: 625-35-4; 10487-71-5
• EC Number: 210-889-9
• MDL Number: MFCD00000734
• Beilstein Number: 506118
• PubChem SID: 24856945; 24847797; 162093201
• PubChem CID: 643131

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.452912
• LogD (pH = 7.4): 1.452912
• Log P: 1.452912
• Molar Refractivity: 26.8234 cm^3
• Polarizability: 9.822416 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 185°C
• Boiling Point: 120-123 °C(lit.); 121-123°C
• Flash Point: 35 °C; 35°C(95°F); 95 °F
• Density: 1.08 g/mL at 20 °C; 1.091; 1.091 g/mL at 25 °C(lit.)
• Refractive Index: 1.4600; n20/D 1.459; n20/D 1.459(lit.)
• Hydrophobicity(logP): 1.105

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34; 10-34-36/37; 10-34-37
• Safety Statements: 16-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 90%; 90+%, remainder mainly cis-isomer; 95%
• Grade: technical; technical grade
• Contains: 1500 ppm hydroquinone as stabilizer; hydroquinone as stabilizer
• Linear Formula: CH3CH=CHCOCl

DETAILS

MP Biomedicals - 05202130

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 127787

Packaging
5, 100, 500 g in glass bottle