4-(4-hydroxyphenyl)benzonitrile

• ChemBase ID: 70182
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: c1(ccc(cc1)C#N)c1ccc(cc1)O
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C13H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
• InChIKey: ZRMIETZFPZGBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)benzonitrile
• IUPAC Traditional name: 4-(4-hydroxyphenyl)benzonitrile
• Synonyms: 4′-Hydroxy-4-biphenylcarbonitrile; 4-(4'-Hydroxyphenyl)benzonitrile; 4'-Hydroxybiphenyl-4-carbonitrile; 4'-Hydroxy-4-biphenylcarbonitrile; 4'-Hydroxy-[1,1'-biphenyl]-4-carbonitrile; 4-Cyano-4'-hydroxybiphenyl; 4-(4-Hydroxyphenyl)benzonitrile; 4-(4-Cyanophenyl)phenol; 氰基联苯酚; 4'-羟基联苯基-4-甲腈

Database IDs

• CAS Number: 19812-93-2
• MDL Number: MFCD00059625
• PubChem SID: 162035906; 24863336
• PubChem CID: 140610

CALCULATED PROPERTIES

• Acid pKa: 9.317338
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1729362
• LogD (pH = 7.4): 3.1678112
• Log P: 3.173002
• Molar Refractivity: 58.8967 cm^3
• Polarizability: 23.780598 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195 °C(lit.); 191-195°C; 196-199°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ESR1(2099), ESR2(2100), MMP3(4314)

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: HOC6H4C6H4CN

DETAILS

Sigma Aldrich - 374784

Packaging
1, 5 g in glass bottle