2-(3-bromophenyl)acetonitrile

• ChemBase ID: 69959
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)Cc1cc(ccc1)Br
• Canonical SMILES: N#CCc1cccc(c1)Br
• InChI: InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• InChIKey: UUZYFBXKWIQKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromophenyl)acetonitrile
• Synonyms: 3-Bromobenzyl cyanide; 2-(3-bromophenyl)acetonitrile; 3-Bromophenylacetonitrile; 3-Bromobenzyl cyanide; 3-Bromophenylacetonitrile; 3-溴苯乙腈; 3-溴苯乙腈; 3-溴氰苄

Database IDs

• CAS Number: 31938-07-5
• EC Number: 250-867-6
• MDL Number: MFCD00001906
• Beilstein Number: 2355439
• PubChem SID: 24855720; 162035684
• PubChem CID: 36023

CALCULATED PROPERTIES

• Acid pKa: 13.874197
• 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: 16.633448 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C; 27 - 28°C; 27-28 °C(lit.); 27-28°C
• Boiling Point: 145-147 °C/10 mmHg(lit.); 145-147°C; 275°C
• Flash Point: >113 °C; >113°C; >235.4 °F; 126°C(259°F)
• Refractive Index: 1.5700
• Hydrophobicity(logP): 2.427

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3449; UN3449
• 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; 26-36
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3449 6.1/PG 1

Product Information

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

DETAILS

Sigma Aldrich - 260088

Packaging
5, 25 g in glass bottle