cyclopropyl(4-methoxyphenyl)methanone

• ChemBase ID: 90429
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O=C(c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C11H12O2/c1-13-10-6-4-9(5-7-10)11(12)8-2-3-8/h4-8H,2-3H2,1H3
• InChIKey: YKZSVEVTRUSPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-methoxyphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-methoxyphenyl)methanone
• Synonyms: Cyclopropyl(4-methoxyphenyl)methanone; 4-(Cyclopropylcarbonyl)anisole; Cyclopropyl 4-methoxyphenyl ketone; Cyclopropyl(4-methoxyphenyl)methanone; (4-Methoxybenzoyl)cyclopropane; p-Anisyl cyclopropyl ketone; CYCLOPROPYL 4-METHOXYPHENYL KETONE; 环丙基-4-甲氧基苯酮

Database IDs

• CAS Number: 7152-03-6
• EC Number: 230-487-7
• MDL Number: MFCD00001296
• Beilstein Number: 2046539
• PubChem SID: 24892378; 162077238
• PubChem CID: 81580

CALCULATED PROPERTIES

• Acid pKa: 18.040115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1530182
• LogD (pH = 7.4): 2.1530182
• Log P: 2.1530182
• Molar Refractivity: 50.3232 cm^3
• Polarizability: 19.531254 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.); 40-42°C; 40-44°C
• Boiling Point: 158-160°C/4.5mm; 94-97 °C/0.1 mmHg(lit.); 94-97@0.1°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• RTECS: PC4946500
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3OC6H4COC3H5

DETAILS

MP Biomedicals - 05215619

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C119806

Packaging
5, 25 g in glass bottle