2-(4-bromophenyl)acetonitrile

• ChemBase ID: 73616
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: N#CCc1ccc(cc1)Br
• Canonical SMILES: N#CCc1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
• InChIKey: MFHFWRBXPQDZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)acetonitrile
• IUPAC Traditional name: benzeneacetonitrile, 4-bromo-
• Synonyms: (4-Bromophenyl)acetonitrile; (p-Bromophenyl)acetonitrile; 1-Bromo-4-cyanomethylbenzene; 2-(4-Bromophenyl)acetonitrile; 4-(Cyanomethyl)bromobenzene; 4-Bromobenzeneacetonitrile; 4-Bromobenzylnitrile; p-Bromobenzyl Cyanide; NSC 84174; 4-Bromophenylacetonitrile; 4-Bromobenzyl cyanide; 4-Bromophenylacetonitrile; 4-BROMOBENZYL CYANIDE; 4-溴苯基乙腈; 4-溴苄腈; 对溴苯乙腈

Database IDs

• CAS Number: 16532-79-9
• EC Number: 240-602-2
• MDL Number: MFCD00001916
• Beilstein Number: 1861069
• PubChem SID: 162038535; 24847621
• PubChem CID: 27914

CALCULATED PROPERTIES

• Acid pKa: 14.095216
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4376955
• LogD (pH = 7.4): 2.4376955
• Log P: 2.4376955
• Molar Refractivity: 43.9677 cm^3
• Polarizability: 16.633423 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 47-49 °C(lit.); 47-49°C
• Boiling Point: 286°C
• Flash Point: 113 °C; 113°C; 127°C(261°F); 235.4 °F
• Density: 1.49

Safety Information

• Storage Warning: Toxic/Irritant/Lachrymatory/Light Sensitive
• RTECS: AL8090000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3449
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: I
• Risk Statements: 20/21/22-36/37/38; 22-23/24-36/37/38
• Safety Statements: 26-27-36/37-45; 26-36/37/39-38
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H315-H319-H335; H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338-P361-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 05215327

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124664

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - B680210

A chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.A fundamental starting material for organic compound synthesis.

REFERENCES

• Vora, K., et al.: J. Pharm. Sci., 61, 1785 (1972)