3-chloro-1-(4-chlorophenyl)propan-1-one

• ChemBase ID: 75203
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: Clc1ccc(cc1)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
• InChIKey: AYFJBHFMQODYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-chlorophenyl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(4-chlorophenyl)propan-1-one
• Synonyms: 3,4'-Dichloropropionphenone; 3,4′-Dichloropropiophenone; 3-Chloro-1-(4-chlorophenyl)propan-1-one; 3,4'-Dichloropropiophenone; 3,4′-二氯苯丙酮; 3,4'-二氯苯丙酮

Database IDs

• CAS Number: 3946-29-0
• EC Number: 223-537-4
• MDL Number: MFCD00000992
• Beilstein Number: 1866915
• PubChem SID: 162040121; 24848503
• PubChem CID: 77550

CALCULATED PROPERTIES

• Acid pKa: 15.360088
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9092946
• LogD (pH = 7.4): 2.9092946
• Log P: 2.9092946
• Molar Refractivity: 50.7182 cm^3
• Polarizability: 19.624657 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.); 48-52°C
• Boiling Point: 135-137 °C/0.6 mmHg(lit.); 135-137°C/0.6mm
• Flash Point: >110°C(230°F); 177.8 °F; 81 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37; 36/37/38
• Safety Statements: 23-26-27-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: 95%; 97%
• Linear Formula: ClC6H4COCH2CH2Cl

DETAILS

Sigma Aldrich - 141593

Packaging
10 g in glass bottle