3-chloropropanoyl chloride

• ChemBase ID: 75199
• Molecular Formular: C3H4Cl2O
• Molecular Mass: 126.96926
• Monoisotopic Mass: 125.96392011
• SMILES: ClCCC(=O)Cl
• Canonical SMILES: ClCCC(=O)Cl
• InChI: InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
• InChIKey: INUNLMUAPJVRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropanoyl chloride
• IUPAC Traditional name: propanoyl chloride, 3-chloro-
• Synonyms: 3-Chloropropionyl chloride; 3-Chloropropanoyl chloride; 3-Chloropropionyl chloride; 3-Chloropropionylchloride; 3-氯丙酰氯

Database IDs

• CAS Number: 625-36-5
• EC Number: 210-890-4
• MDL Number: MFCD00000747
• Beilstein Number: 635814
• PubChem SID: 162040117; 24892912; 24848553
• PubChem CID: 69364

CALCULATED PROPERTIES

• Acid pKa: 18.622553
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0843405
• LogD (pH = 7.4): 1.0843405
• Log P: 1.0843405
• Molar Refractivity: 25.9548 cm^3
• Polarizability: 10.192944 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: red-brown liquid
• Melting Point: -32°C
• Boiling Point: 143-145 °C(lit.); 143-145°C; 143-145°C
• Flash Point: 145.4 °F; 59°C(138°F); 63 °C; 63°C
• Density: 1.320 g/mL at 20 °C; 1.324 g/mL at 20 °C; 1.325; 1.33; 1.33 g/mL at 25 °C(lit.)
• Refractive Index: 1.4570; n20/D 1.457; n20/D 1.457(lit.); n20/D 1.458

Safety Information

• Storage Warning: Moisture Sensitive; Very Toxic/Corrosive/Harmful/Lachrymatory
• RTECS: UC3934000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 3390; UN3389
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 14-22-26-34; 14-22-26-35
• Safety Statements: 23-26-36/37/39-45; 9-23-26-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H314-H318-H226; H302-H314-H330
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-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 3390 6.1/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥94% (GC); ≥98.0% (GC); 97%; 98%
• Grade: purum; technical; technical grade
• Linear Formula: ClCH2CH2COCl

DETAILS

Sigma Aldrich - C69128

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 147443

Packaging
100 mL in glass bottle