2-[4-(bromomethyl)phenyl]benzonitrile

• ChemBase ID: 69644
• Molecular Formular: C14H10BrN
• Molecular Mass: 272.1399
• Monoisotopic Mass: 270.99966133
• SMILES: c1(c(cccc1)C#N)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)c1ccccc1C#N
• InChI: InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2
• InChIKey: LFFIEVAMVPCZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(bromomethyl)phenyl]benzonitrile
• Synonyms: 4'-(Bromomethyl)-[1,1'-biphenyl]-2-carbonitrile; 2-(4-Bromomethylphenyl)benzonitrile; 4-Bromomethyl-2-cyanophenyl; 4-Bromomethyl-2-cyanobiphenyl; 4'-(Bromomethyl)-2-cyanobiphenyl; 4-(2-Cyanophenyl)benzyl bromide; 2-[4-(Bromomethyl)phenyl]benzonitrile; 4'-(Bromomethyl)-[1,1'-biphenyl]-2-carbonitrile; 2-Cyano-4′-bromomethylbiphenyl; 4′-(Bromomethyl)-2-cyanobiphenyl; 4′-Bromomethyl-2-biphenylcarbonitrile; 4'-(bromomethyl)-1,1'-biphenyl-2-carbonitrile; 4'-溴甲基联苯-2-甲腈; 4′-(溴甲基)-2-氰基联苯; 2-氰基-4'-溴甲基联苯

Database IDs

• CAS Number: 114772-54-2
• EC Number: 425-280-5
• MDL Number: MFCD00671503
• PubChem SID: 24877558; 162035370
• PubChem CID: 1501912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.249305
• LogD (pH = 7.4): 4.249305
• Log P: 4.249305
• Molar Refractivity: 69.7662 cm^3
• Polarizability: 27.490814 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 125-128 °C(lit.); 125-128°C; 126-128°C; 127 - 129°C
• Hydrophobicity(logP): 4.245

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: BrCH2C6H4C6H4CN

DETAILS

Sigma Aldrich - 535494

Packaging
5, 25 g in poly bottle

Toronto Research Chemicals - B685335

Halogenated benzonitrile used in protein-binding studies of quinoxaline angiotensin II receptor antagonists.

REFERENCES

• KIm, Y.S., et al.: Bioorg. Med. Chem., 3, 2667 (1993)