3-(4-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 42756
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(ccc(c1)C(=O)CC#N)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC#N
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
• InChIKey: IKEPUFCALLUUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-methoxyphenyl)-3-oxopropanenitrile
• Synonyms: 3-(4-Methoxyphenyl)-3-oxopropanenitrile; 4-(Cyanoacetyl)anisole; 4-Methoxybenzoylacetonitrile; 4-Methoxybenzoyl acetonitrile; 4-Methoxybenzoylacetonitrile; 3-(4-Methoxyphenyl)-3-oxopropanenitrile; 4-甲氧基苯甲酰乙腈; 4-甲氧基苯甲酰基乙腈; 4-甲氧基苄氧基乙腈

Database IDs

• CAS Number: 3672-47-7; 54605-62-8
• EC Number: 000-000-0
• MDL Number: MFCD00067889
• Beilstein Number: 743909
• PubChem SID: 24885661; 162047519
• PubChem CID: 233398

CALCULATED PROPERTIES

• Acid pKa: 13.233311
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3233994
• LogD (pH = 7.4): 1.3233987
• Log P: 1.3233994
• Molar Refractivity: 48.2474 cm^3
• Polarizability: 18.267406 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130°C; 128 - 130 °C; 128-130°C; 129-133 °C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

Sigma Aldrich - 681849

Packaging
1, 5 g in glass bottle