2-(2-bromophenyl)acetonitrile

• ChemBase ID: 69630
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)Cc1c(cccc1)Br
• Canonical SMILES: N#CCc1ccccc1Br
• InChI: InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• InChIKey: BVCOJESIQPNOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)acetonitrile
• IUPAC Traditional name: (2-bromo-phenyl)-acetonitrile
• Synonyms: 2-Bromobenzyl cyanide; 2-Bromophenylacetonitrile; 2-Bromobenzyl cyanide; 2-Bromophenylacetonitrile; α-bromobenzyl cyanide; Bromobenzyl cyanide; 2-溴苄基氰; 2-溴苯乙腈; 2-溴苯基乙腈

Database IDs

• CAS Number: 5798-79-8; 19472-74-3
• EC Number: 243-091-4
• MDL Number: MFCD00001896
• Beilstein Number: 2043684
• PubChem SID: 162035356; 24855445
• PubChem CID: 29625
• Chemspider ID: 27535
• Wikipedia Title: Bromobenzyl_cyanide

CALCULATED PROPERTIES

• Acid pKa: 13.425486
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4376955
• LogD (pH = 7.4): 2.4376953
• Log P: 2.4376955
• Molar Refractivity: 43.9677 cm^3
• Polarizability: 16.63421 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1 °C(lit.); 19°C
• Boiling Point: 140-141 °C/13 mmHg(lit.); 252°C
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.51 g/mL at 25 °C(lit.); 1.510
• Refractive Index: 1.5696; n20/D 1.5696(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 1694; UN1694
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 26-27-36/37-45; 26-37/39-38
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P361-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1694 6.1/PG 1

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H4CH2CN

DETAILS

Sigma Aldrich - 259969

Packaging
5, 25 g in glass bottle