3-(4-methylphenoxy)propanenitrile

• ChemBase ID: 145895
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1ccc(cc1)OCCC#N
• Canonical SMILES: N#CCCOc1ccc(cc1)C
• InChI: InChI=1S/C10H11NO/c1-9-3-5-10(6-4-9)12-8-2-7-11/h3-6H,2,8H2,1H3
• InChIKey: ZELCPEBYDWJHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)propanenitrile
• IUPAC Traditional name: 3-(4-methylphenoxy)propanenitrile
• Synonyms: 4-Methylphenoxypropionitrile; 4-甲苯氧基丙腈

Database IDs

• CAS Number: 25268-01-3
• MDL Number: MFCD00634282
• PubChem SID: 162240095; 24877556
• PubChem CID: 2063533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1019409
• LogD (pH = 7.4): 2.1019409
• Log P: 2.1019409
• Molar Refractivity: 47.3257 cm^3
• Polarizability: 18.134527 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4O(CH2)2CN

DETAILS

Sigma Aldrich - 535478

Packaging
25 g in glass bottle