CAS 6068-72-0 4-Cyanobenzoyl chloride (HCID 80172)

Names & identifiers

Preferred name: 4-Cyanobenzoyl chloride
IUPAC: 4-cyanobenzoyl chloride
English name: 4-Cyanobenzoyl chloride
Molecular formula: C8H4ClNO
Molecular weight: 165.58

Names & synonyms

4-Cyanobenzoyl chloride6068-72-0p-CYANOBENZOYL CHLORIDEBenzoyl chloride, 4-cyano-4-cyanobenzoic acid chloridePara-cyanobenzoyl chlorideUNII-2577FDE7A84-(Chlorocarbonyl)benzonitrile2577FDE7A8EINECS 228-005-5Benzoyl chloride, p-cyano-CHEBI:184302

Show more names

SKL1277cyanobenzoylchlorideLABOTEST-BB LTBB0006774-cyanobenzoic chloride4-Cyanocbenzoyl chloride4-CyanbenzoesαurechloridBenzoylchloride,4-cyano-Benzoylchloride,p-cyano-

DTXSID80209493RefChem:98652DTXCID00131984228-005-54-Cyanobenzoylchloride4-Cyano-benzoyl chlorideMFCD000018224cyanobenzoyl chloride

Database identifiers

CAS: 6068-72-0
PubChem CID: 80172
DTXSID: DTXSID80209493
ChEBI: CHEBI:184302
UNII: 2577FDE7A8
EC Number: 228-005-5
Nikkaji: J32.734D

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 197

Physicochemical properties

Melting point: 68 · 68-70 °C(lit.)
Boiling point: 110 °C · 110 °C / 2mmHg
Density: 1.2744 · 1.2744 (rough estimate)
refractive index: 1.543 · 1.5430 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: Crystalline Powder
color: Almost white to beige
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
BRN: 386729 · 386729
InChI: InChI=1S/C8H4ClNO/c9-8(11)7-3-1-6(5-10)2-4-7/h1-4H
InChIKey: USEDMAWWQDFMFY-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=CC=C(C#N)C=C1
CAS DataBase Reference: 6068 · 6068-72-0(CAS DataBase Reference)
FDA UNII: 2577 FDE7A8 · 2577FDE7A8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-24/25
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-21
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29269090 · 29269090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
REACH Registrations: Active
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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

Aggregated GHS information provided per 53 reports by companies from 6 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 InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Eye Dam. 1 (83%)

Regulatory information

Regulatory InformationStatus: Active Update: 04-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34067

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29269090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Irritant
safety_code: 26-36/37/39-45-24/25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 2 items

Uses4-Cyanobenzoyl chloride has been used in the synthesis of new liquid crystalline heteroaromatic compounds containing the five-membered isoxazole, tetrazole and 1,2,4-oxadiazole rings. It has been used in the synthesis of substituted benzoate esters and to study their excited-state behavior.

General Description4-Cyanobenzoyl chloride participates in the benzylamine acylation of Argopore MB-CHO resin in the presence of pyridine and catalyst. It reacts with 4-hydroxy-2,2,6,6-tetramethyl-1-piperidinoxyl (4-hydroxy-TEMPO) in pyridine under nitrogen atmosphere to form 4-cyanobenzoyl-TEMPO.

Upstream & downstream products

Upstream raw materials

Downstream products

4-CYANOBENZOPHENONE 4-(Difluoromethyl)benzonitrile Benzoic acid, 4-cyano-, hydrazide (9CI)4-cyano-N-pyridin-3-ylbenzamide 4-(5,6,7,8-Tetrahydroquinolin-2-yl)benzonitrile

Suppliers100 total

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

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 4-cyanobenzoyl chloride is an acyl chloride consisting of benzoyl chloride in which the hydrogen at position 4 is replaced by a cyano group. It is a nitrile, a member of benzenes and an acyl chloride. It is functionally related to a benzoyl chloride.