4-methoxy-3,5-dimethylbenzonitrile

• ChemBase ID: 142181
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1cc(cc(c1OC)C)C#N
• Canonical SMILES: COc1c(C)cc(cc1C)C#N
• InChI: InChI=1S/C10H11NO/c1-7-4-9(6-11)5-8(2)10(7)12-3/h4-5H,1-3H3
• InChIKey: LOWLIBHYJIAZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-methoxy-3,5-dimethylbenzonitrile
• Synonyms: 3,5-Dimethyl-4-methoxybenzonitrile; 3,5-二甲基-4-甲氧基苯甲腈

Database IDs

• CAS Number: 152775-45-6
• MDL Number: MFCD03428544
• PubChem SID: 24882981; 162236411
• PubChem CID: 14981817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6985135
• LogD (pH = 7.4): 2.6985135
• Log P: 2.6985135
• Molar Refractivity: 48.3252 cm^3
• Polarizability: 18.206013 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)2C6H2(OCH3)CN

DETAILS

Sigma Aldrich - 638811

Packaging
5 g in glass bottle