CAS 62348-13-4 Isoxazole-5-carbonyl chloride (HCID 2736707)

Names & identifiers

Preferred name: Isoxazole-5-carbonyl chloride
IUPAC: 1,2-oxazole-5-carbonyl chloride
English name: Isoxazole-5-carbonyl chloride
Molecular formula: C4H2ClNO2
Molecular weight: 131.52

Names & synonyms

Isoxazole-5-carbonyl chloride62348-13-4DTXSID20371542RefChem:150158DTXCID40322576627-743-9NASLINFISOTVJJ-UHFFFAOYSA-N1,2-oxazole-5-carbonyl chloride5-isoxazolecarbonyl chlorideMFCD00067868Isoxazole-5-carbonylchlorideSCHEMBL193873

Show more names

BUTTPARK 27\08-42TIMTEC-BB SBB005469ISOXAZOLE-5-CARBONYCHLORIDEIsoxazole-5-carbonychlordieIsoxazole-5-carbonylchloride,97%Isoxazole-5-carbonylchloride,techIsoxazole-5-carbonyl chloride 97%

AKOS005254597PS-108025-ISOXAZOLECARBOXYLIC ACID CHLORIDED82349J-6401535-Isoxazolecarbonylchlorideisoxazole-isoxazole-5-carboxylic acid chloride

Database identifiers

CAS: 62348-13-4
PubChem CID: 2736707
DTXSID: DTXSID20371542
EC Number: 627-743-9
Nikkaji: J1.386.883B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Physicochemical properties

Boiling point: 167 · 167-168 °C(lit.)
Density: 1.362 g/mL · 1.362 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4980(lit.)
Flash point: 190 °F · 190 °F
storage temp.: Inert atmosphere,Room Temperature
pka: -4.58 · -4.58±0.50(Predicted)
form: liquid
color: Brown
Sensitive: Moisture Sensitive
BRN: 4375023 · 4375023
InChI: 1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
InChIKey: NASLINFISOTVJJ-UHFFFAOYSA-N
SMILES: ClC(=O)c1ccno1
CAS DataBase Reference: 62348 · 62348-13-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Harmful/Corrosive/Moisture Sensitive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2934999090 · 2934999090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2934999090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Harmful/Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications · 1 item

UsesIsoxazole-5-carbonyl chloride can undergo reaction with 1-benzhydrylpiperazine to give the corresponding 1-benzhydrylpiperazine derivative, which may be used in the treatment of cancer. It can also be used in the synthesis of N-Isoxazole-5-carbonyl-1,3-diphenyl-5-amino-1H-pyrazole, which can act like potent agent in the treatment of neurological and psychiatric illness.