4-hydroxy-3,5-dimethylbenzonitrile

• ChemBase ID: 60185
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c1(cc(cc(c1O)C)C#N)C
• Canonical SMILES: N#Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
• InChIKey: WFYGXOWFEIOHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethylbenzonitrile
• IUPAC Traditional name: 4-hydroxy-3,5-dimethylbenzonitrile
• Synonyms: 4-Cyano-2,6-dimethylphenol; 3,5-Dimethyl-4-hydroxybenzonitrile; 4-Hydroxy-3,5-dimethylbenzonitrile; 3,5-Dimethyl-4-hydroxybenzonitrile; 3,5-二甲基-4-羟基苯氰; 4-羟基-3,5-二甲基苯甲腈; 3,5-二甲基-4-羟基苯甲腈

Database IDs

• CAS Number: 4198-90-7
• MDL Number: MFCD00221716
• PubChem SID: 162025926
• PubChem CID: 20176

CALCULATED PROPERTIES

• Acid pKa: 8.546183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5522313
• LogD (pH = 7.4): 2.522834
• Log P: 2.5526195
• Molar Refractivity: 43.8429 cm^3
• Polarizability: 16.290226 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C; 123-127°C
• Hydrophobicity(logP): 2.495

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: DI4359000
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 25-36
• Safety Statements: 26-36/37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H319; H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 675385

Packaging
1 g in glass bottle