3-(4-hydroxyphenyl)benzonitrile

• ChemBase ID: 142140
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1cc(cc(c1)c1ccc(cc1)O)C#N
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C13H9NO/c14-9-10-2-1-3-12(8-10)11-4-6-13(15)7-5-11/h1-8,15H
• InChIKey: DTNKYIRPORWHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)benzonitrile
• IUPAC Traditional name: 3-(4-hydroxyphenyl)benzonitrile
• Synonyms: 4′-Hydroxy-[1,1′-biphenyl]-3-carbonitrile; 4′-Hydroxybiphenyl-3-carbonitrile; 3-(4-Hydroxyphenyl)benzonitrile; 4′-羟基-[1,1′-联苯]-3-甲腈; 4′-羟基联苯-3-甲腈; 3-(4-羟基苯基)苯甲腈

Database IDs

• CAS Number: 154848-44-9
• MDL Number: MFCD05854255
• PubChem SID: 162236370; 24883306
• PubChem CID: 3779096

CALCULATED PROPERTIES

• Acid pKa: 9.584057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1729665
• LogD (pH = 7.4): 3.1701853
• Log P: 3.173002
• Molar Refractivity: 58.8967 cm^3
• Polarizability: 23.780981 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/21/22-41-51/53
• Safety Statements: 26-36/37/39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H318-H332
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Pharmacology Properties

• Gene Information: human ... ESR1(2099), ESR2(2100)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H9NO

DETAILS

Sigma Aldrich - 643998

Packaging
1, 5 g in glass bottle