5-Methyl-3-phenylisoxazole-4-carbonyl chloride (HCID 85624)

Names & identifiers

Preferred name: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride
IUPAC: 5-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride
English name: 5-Methyl-3-phenylisoxazole-4-carbonyl chloride
Molecular formula: C11H8ClNO2
Molecular weight: 221.64

Names & synonyms

5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-23-Phenyl-5-methylisoxazole-4-carbonyl chlorideDTXSID605766397OT2T1W6VDTXCID7031452PMICCRefChem:504887240-915-45-methyl-3-phenyl-1,2-oxazole-4-carbonyl chloride4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl-MFCD00052205

Show more names

PMIC CHLORIDEBUTTPARK 43\57-11Idarubicin Impurity 235-Methyl-3-Phenylisoxazole-4-C5-Methyl-3-phenyl-4-isoxazolyl chloride5-METHYL-3-PHENYL-4-CHLOROCARBONYL ISOXAZOLE5-methyl-3-phenyl-4-isoxazolecarbonylchloridMethyl-3-phenylisoxazole-4-carbonyl chloride5-Methyl-3-phenyl-4-isoxazolecarbonylchloride

5-Methyl-3-phenyl-4-isoxazolylcarbonyl chloride5-Methyl-3-phenyl-isoxazole-4-carbonyl chloride3-phenyl-5-methyl-4-isoxazolecarbonyl chlorideIdarubicin Impurity 3UNII-97OT2T1W6VEINECS 240-915-45-Methyl-3-phenylisoxazole-4-carbonylchloride5-methyl-3-phenyl-4-isoxazolecarbonyl chloride

Database identifiers

CAS: 16883-16-2
PubChem CID: 85624
DTXSID: DTXSID6057663
ChEMBL: CHEMBL3560398
UNII: 97OT2T1W6V
EC Number: 240-915-4
Nikkaji: J24.406F

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 241

Physicochemical properties

Melting point: 24 °C · 24 °C
Boiling point: 115 · 115-117 °C(Press: 3 Torr)
Density: 1.27 · 1.27
vapor pressure: 0.007 Pa · 0.007Pa at 25℃
Flash point: 100 · >100
solubility: soluble in Methanol
form: powder to lump
pka: -4.78 · -4.78±0.50(Predicted)
color: White to Light yellow
Water Solubility: 701.8 mg/L · 701.8mg/L at 25℃
Sensitive: Moisture Sensitive
InChI: InChI=1S/C11H8ClNO2/c1-7-9(11(12)14)10(13-15-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey: HXEVQMXCHCDPSO-UHFFFAOYSA-N
SMILES: C(Cl)(C1=C(C)ON=C1C1=CC=CC=C1)=O
LogP: 1.97 at · 1.97 at 25℃
CAS DataBase Reference: 16883 · 16883-16-2(CAS DataBase Reference)
FDA UNII: 97 OT2T1W6V · 97OT2T1W6V
EPA Substance Registry System: 4 · 4-Isoxazolecarbonyl chloride, 5-methyl-3-phenyl- (16883-16-2)
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
Hazard Codes: C,Xi
Risk Statements: 22 · 22-34-36
Safety Statements: 26 · 26-36/37/39-45-26/36/37/39/45-20
RIDADR: 3261 · UN3261
Hazard Note: Corrosive
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 (94.7%): 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 19 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20938

Hazard Classes and CategoriesSkin Corr. 1B (94.7%)

Safety data

tsca: TSCA listed
ridadr: UN3261
hs_code: 2934999090
risk_code: 22-34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45-26/36/37/39/45-20
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