4-(Bromomethyl)benzonitrile (HCID 86996)

Names & identifiers

Preferred name: 4-(Bromomethyl)benzonitrile
IUPAC: 4-(bromomethyl)benzonitrile
English name: 4-Cyanobenzyl bromide
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

4-Cyanobenzyl bromide17201-43-34-(Bromomethyl)benzonitrilep-Cyanobenzyl bromideBenzonitrile, 4-(bromomethyl)-alpha-Bromo-p-tolunitrilep-(Bromomethyl)benzonitrileBenzonitrile, p-(bromomethyl)-p-Tolunitrile, alpha-bromo-NSC 95792p-Toluonitrile, alpha-bromo-RV332B84ZG

Show more names

Para Cyano Benzyl BromideA-BROMO-P-TOLUNITRILE4CNBBAKOS BC-30284-CyanobenzylAKOS BBS-000039704-Cyanobezyl Bromide4-Cynobenzyl bromide

EINECS 241-246-0NSC-95792DTXSID40864744RefChem:515417DTXCID90813227InChI=1/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H4-bromomethylbenzonitrile4-Bromomethyl-benzonitrile

Database identifiers

CAS: 17201-43-3
PubChem CID: 86996
DTXSID: DTXSID40864744
UNII: RV332B84ZG
EC Number: 241-246-0
Nikkaji: J266.795I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 115 · 115-117 °C(lit.)
Boiling point: 143 °C · 143 °C / 12mmHg
Density: 1.5466 · 1.5466 (rough estimate)
refractive index: 1.655 · 1.6550 (estimate)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
color: Clear colorless to yellow
Water Solubility: Soluble in chloroform and methanol. Insoluble in water.
BRN: 636717 · 636717
InChI: InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
InChIKey: UMLFTCYAQPPZER-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CBr)C=C1
CAS DataBase Reference: 17201 · 17201-43-3(CAS DataBase Reference)
FDA UNII: 332 B84ZG · RV332B84ZG
NIST Chemistry Reference: «ALPHA»-bromo-p-tolunitrile(17201-43-3)
EPA Substance Registry System: 4 · Benzonitrile, 4-(bromomethyl)- (17201-43-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H334
Precautionary statements: 260 · P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-42/43
Safety Statements: 22 · 22-26-36/37/39-45-28A
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-19-21
Hazard Note: Corrosive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29269090 · 29269090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Resp. Sens. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (98.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (35.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334 (88.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 85 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationBenzonitrile, 4-(bromomethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.8%)；Eye Dam. 1 (35.3%)；Resp. Sens. 1 (88.2%)

Regulatory information

Regulatory InformationBenzonitrile, 4-(bromomethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29269090
risk_code: 34-42/43
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_code: C
hazard_note: Corrosive
safety_code: 22-26-36/37/39-45-28A
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314-H334
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Resp. Sens. 1Skin Corr. 1B
Precautionary statements: P260-P280-P284-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzonitrile, 4-(bromomethyl)-: ACTIVE

Applications · 5 items

Uses4-Cyanobenzyl bromide is an important intermediate for pharmaceutical production. It can be used for the synthesis of a series of piperidine-linked aromatic diimidazolines, which have been synthesized as conformationally restricted congeners of the anti-Pneumocystis carinii (PCP) drug, Pentamidine.

UsesA benzyl halide as postemergence herbicides.

Uses4-(Bromomethyl)benzonitrile is used in the synthesis of ligands containing a chelating pyrazolyl-pyridine group with a pendant aromatic nitrile. It is also useful in the preparation of 4-[(2H-tetra-zol-2-yl)methyl]benzonitrile by reaction with 2H-tetrazole in the presence of potassium hydroxide.

Uses4-(Bromomethyl)benzonitrile may be used in the synthesis of ligands containing a chelating pyrazolyl-pyridine group with a pendant aromatic nitrile.

General Description4-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)methyl]benzonitrile.

Upstream & downstream products

Upstream raw materials

Downstream products

tert-Butyl 4-(4-formylbenzyl)piperazine-1-carboxylate 4-Cyanobenzoic acid Letrozole 4-(4-Cyanobenzyl)-1,2,4-triazole (4-Cyanobenzyl)phosphonic acid diethyl ester 4-Cyanophenylacetonitrile 97 Ethyl 4-(bromomethyl)benzoate tert-Butyl 4-(bromomethyl)benzylcarbamate (4-Aminomethyl-phenyl)-methanol Bromoethane 4-[1-Cyano-2-(4-cyanophenyl)ethyl]benzonitrile Thioacetic acid S-(4-cyano-benzyl) ester

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

湖北蝶化新材料科技有限公司86-18372897-544 18995560451

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

常熟市海天医药原料有限公司13913622609

Related reactions

604 records

New reaction record

HRID 855As reactantuspto-grants-1998_03

HRID 1599As reactantuspto-grants-1998_03

HRID 1664As reactantuspto-grants-1998_03

HRID 2134As reactantuspto-grants-1998_03

HRID 2698As reactantuspto-grants-1998_03

HRID 2722As reactantuspto-grants-1998_03

HRID 7039As reactantuspto-grants-2006_08

HRID 7043As reactantuspto-grants-2006_08

Linked notes

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Basic information