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

• ChemBase ID: 69943
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: C(=O)(CC)c1ccc(cc1)Cl
• Canonical SMILES: CCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
• InChIKey: ADCYRBXQAJXJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)propan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)propan-1-one
• Synonyms: 4'-Chloropropiophenone; 1-(4-Chlorophenyl)propan-1-one; 4'-Chloropropiophenone; P-CHLOROPROPIOPHENONE; 4′-Chloropropiophenone; 3'-Chloropropiophenone; 4'-氯苯丙酮; 4′-氯苯丙酮; 3'-氯苯丙酮

Database IDs

• CAS Number: 6285-05-8; 34841-35-5
• EC Number: 252-242-3; 228-511-6
• MDL Number: MFCD00000626; MFCD00009925
• Beilstein Number: 1100638
• PubChem SID: 162035668; 24892914
• PubChem CID: 22697

CALCULATED PROPERTIES

• Acid pKa: 16.643478
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8354738
• LogD (pH = 7.4): 2.8354738
• Log P: 2.8354738
• Molar Refractivity: 45.8925 cm^3
• Polarizability: 17.769415 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 33-36°C; 35-37 °C(lit.); 45-47°C
• Boiling Point: 123-124°C/13mm; 125-126°C/13mm; 95-97 °C/1 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UG9275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: ClC6H4COC2H5

DETAILS

MP Biomedicals - 05214857

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C69209

Packaging
25, 100 g in glass bottle