3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride

HCID 2736581CAS 69399-79-7
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Cl
InChIKey
XJCUKCOLGJDGGN-UHFFFAOYSA-N
Molecular formula
C11H6Cl2FNO2
Average molar mass
274.07 g/mol
Monoisotopic mass
272.97596201

Names & identifiers

Preferred name
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
IUPAC
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride
English name
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride
Molecular formula
C11H6Cl2FNO2
Molecular weight
274.08

Names & synonyms

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chlorideFcimic chlorideFcmic chloride93Q1R37JBYEINECS 273-987-0UNII-93Q1R37JBYDTXSID402195184-Isoxazolecarbonyl chloride, 3-(2-chloro-6-fluorophenyl)-5-methyl-RefChem:92171DTXCID90142009XJCUKCOLGJDGGN-UHFFFAOYSA-N69399-79-7
Show more names
3-(2-Chloro-6-Fluorophenyl)-5-Methylis3-(2-Chloro-6-fluorophenyl)-5-Methylisoxazol-4-oyl Chloride3-(2-CHLORO-6-FLUOROPHENYL)-5-METHYLISOXAZOLE-4-CARBONYL CHL3-(2-Chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl ...4-Isoxazolecarbonylchloride, 3-(2-chloro-6-fluorophenyl)-5-Methyl-3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonylchloride97%3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride 97%3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid chloride
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride3-(2-Chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carbonyl chlorideMFCD000556503-(2-CHLORO-6-FLUOROPHENYL)-5-METHYL ISOXAZOLE-4-CARBONYL CHLORIDE3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonylchloride3-(6-chloro-2-fluorophenyl)-5-methylisoxazole-4-carbonyl chlorideCloxacillin Impurity N2SCHEMBL1065677

Database identifiers

CAS
69399-79-7
PubChem CID
2736581
DTXSID
DTXSID40219518
UNII
93Q1R37JBY
EC Number
273-987-0
Nikkaji
J308.940A

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
43.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
17

Physicochemical properties

Melting point
48 °C · 48 °C
Boiling point
368.3 · 368.3±42.0 °C(Predicted)
Density
1.445 · 1.445±0.06 g/cm3(Predicted)
vapor pressure
0.002 Pa · 0.002Pa at 25℃
storage temp.
2 · 2-8°C
pka
-6.74 · -6.74±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P260, P261, P262, P264, P264+P265, P270, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20670
Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Safety data

ridadr
3261
hs_code
2934999090
risk_code
34
Signal word
Danger
Symbol(GHS)
GHS05
hazard_code
C

Chemistry & industry

Applications

Uses3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride is used for preparing isoxazolyl penicillin derivatives.

Suppliers50 total

山东玖玥生物科技有限公司15553333686
上海沛灵生物科技有限公司13127581762 13127581762 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Related reactions

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Linked notes

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