4-(bromomethyl)benzonitrile

• ChemBase ID: 57446
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: c1cc(ccc1C#N)CBr
• Canonical SMILES: BrCc1ccc(cc1)C#N
• InChI: InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
• InChIKey: UMLFTCYAQPPZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)benzonitrile
• IUPAC Traditional name: 4-(bromomethyl)benzonitrile
• Synonyms: 4-Cyanobenzyl bromide; α-Bromo-p-tolunitrile; 4-(Bromomethyl)benzonitrile; 4-(Bromomethyl)benzonitrile; 4-Cyanobenzyl bromide; alpha-Bromo-p-tolunitrile; 4-(Bromomethyl)benzonitrile 98%; α-BROMO-p-TOLUNITRILE; α-溴对甲基苯甲腈; 4-氰基苄溴; 4-(溴甲基)苯甲腈

Database IDs

• CAS Number: 17201-43-3
• EC Number: 241-246-0
• MDL Number: MFCD00001829
• Beilstein Number: 636717
• PubChem SID: 24848627; 162062209
• PubChem CID: 86996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6020794
• LogD (pH = 7.4): 2.6020794
• Log P: 2.6020794
• Molar Refractivity: 44.63 cm^3
• Polarizability: 16.678251 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117°C; 113-117°C; 114-117 °C; 115-117 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34-43; 34-42/43; R:34
• Safety Statements: 22-26-36/37/39-45; 24-26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H317-H314-H318; H314-H334
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥95.0% (HPLC); 98%; 99%
• Grade: purum
• Linear Formula: BrCH2C6H4CN

DETAILS

MP Biomedicals - 05215889

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144061

Packaging
1, 10, 50 g in glass bottle

REFERENCES

• Alcohols can be protected as their 4-cyanobenzyl ethers, e.g. in the presence of NaH. They can be selectively cleaved by electrolytic reduction: Tetrahrdon Lett., 2643 (1979); Chem. Ber., 114, 946 (1981).