CAS 25629-50-9 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl- (HCID 96590)

Names & identifiers

Preferred name: 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
IUPAC: 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
English name: 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride
Molecular formula: C11H7Cl2NO2
Molecular weight: 256.08

Names & synonyms

25629-50-93-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chlorideCimic chloride4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-NSC 81237EINECS 247-137-4DTXSID60865238RefChem:99529DTXCID10813668247-137-4BPDBLWKFVXHGFT-UHFFFAOYSA-N3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

Show more names

BZSM2-EO-chloride chlorideCyazofamid Impurity 6LABOTEST-BB LT00848349Cloxacillin Impurity 3Cloxacillin Impurity 9Einecs247Chemicalbook-137-43-(2-chlorobenzyl) -5-methyl-4-isooxazolide chloride

3-(2-chlorophenyl)-5-methylisoxazole-4-carbonylchloride4-Isoxazolecarbonyl chloride, 3-(o-chlorophenyl)-5-methyl-MFCD000208113-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride3-(o-Chlorophenyl)-5-methyl-4-isoxazole carbonylchlorideNSC-81237NSC81237Cloxacillin Impurity 18

Database identifiers

CAS: 25629-50-9
PubChem CID: 96590
DTXSID: DTXSID60865238
UNII: 9EML25568K
EC Number: 247-137-4
Nikkaji: J40.691K

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 275

Physicochemical properties

Melting point: 41 · 41-42°C
Boiling point: 381.7 · 381.7±42.0 °C(Predicted)
Density: 1.381 · 1.381±0.06 g/cm3(Predicted)
vapor pressure: 0.001 Pa · 0.001Pa at 25℃
pka: -5.8 · -5.80±0.50(Predicted)
form: crystalline solid
color: White to off-white
Water Solubility: 128.2 mg/L · 128.2mg/L at 25℃
Sensitive: Moisture Sensitive
BRN: 791931 · 791931
InChI: InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3
InChIKey: BPDBLWKFVXHGFT-UHFFFAOYSA-N
SMILES: C(Cl)(C1=C(C)ON=C1C1=CC=CC=C1Cl)=O
LogP: 2.61 at · 2.61 at 25℃
CAS DataBase Reference: 25629 · 25629-50-9(CAS DataBase Reference)
EPA Substance Registry System: 4 · 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl- (25629-50-9)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-36/45
RIDADR: 3261 · 3261
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2934999090 · 2934999090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P333+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-

Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20663

Hazard Classes and CategoriesSkin Corr. 1 (100%)

Safety data

tsca: TSCA listed
ridadr: 3261
hs_code: 2934999090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39-45-36/45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
REACH Registrations: Active
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a