1-(4-chloro-3-methylphenyl)ethan-1-one

• ChemBase ID: 140517
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: Cc1cc(ccc1Cl)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C9H9ClO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3
• InChIKey: XOIGZLJCLDWTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chloro-3-methylphenyl)ethanone
• Synonyms: 4'-Chloro-3'-methylacetophenone; 1-(4-Chloro-3-methylphenyl)ethanone; 4′-Chloro-3′-methylacetophenone; 4-氯-3-甲基苯乙酮; 4′-氯-3′-甲基苯乙酮

Database IDs

• CAS Number: 37074-39-8
• MDL Number: MFCD00045172
• Beilstein Number: 774639
• PubChem SID: 162234761
• PubChem CID: 592743

CALCULATED PROPERTIES

• Acid pKa: 16.082891
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6483593
• LogD (pH = 7.4): 2.6483593
• Log P: 2.6483593
• Molar Refractivity: 46.3068 cm^3
• Polarizability: 17.69291 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105 °C/0.4 mmHg; 104-105°C/0.4mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.15; 1.150 g/mL at 25 °C
• Refractive Index: n20/D 1.555

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319; H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 75%; 95+%; tech. 75%, remainder 3'-chloro-4'-methylacetophenone
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H9ClO

DETAILS

Sigma Aldrich - 673153

Packaging
10 g in glass bottle