3,5-Dimethylisoxazole-4-carbonyl Chloride

HCID 2736265CAS 31301-45-8
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1noc(C)c1C(=O)Cl
InChIKey
MPYGFFPGJMGVSW-UHFFFAOYSA-N
Molecular formula
C6H6ClNO2
Average molar mass
159.57 g/mol
Monoisotopic mass
159.0087061

Names & identifiers

Preferred name
3,5-Dimethylisoxazole-4-carbonyl Chloride
IUPAC
3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
English name
3,5-Dimethylisoxazole-4-carbonyl chloride
Molecular formula
C6H6ClNO2
Molecular weight
159.57

Names & synonyms

3,5-dimethylisoxazole-4-carbonyl chloride31301-45-8DTXSID00371242RefChem:271964DTXCID20322276673-076-13,5-dimethyl-1,2-oxazole-4-carbonyl chlorideMFCD00052555dimethyl-1,2-oxazole-4-carbonyl chloride4-Isoxazolecarbonyl chloride, 3,5-dimethyl-3,5-dimethylisoxasole-4-carbonyl chloride3,5-dimethylisoxazole-4-carbonylchloride
Show more names
BUTTPARK 27\08-44TIMTEC-BB SBB0054653,5-Dimethylisoxazole-4-carbonyl c3,5-Dimethylisoxazole-4-carbonylhloride5-Dimethylisoxazole-4-carbonyl chloride3,5-Dimethylisoxazole-4-carbnyl chloride
3,5-dimethyl-4-isoxazolecarbonyl chloride3,5-Dimethyl-isoxazole-4-carbonyl chlorideD4706SCHEMBL193631MPYGFFPGJMGVSW-UHFFFAOYSA-NALBB-010038BBL037778SBB005465

Database identifiers

CAS
31301-45-8
PubChem CID
2736265
DTXSID
DTXSID00371242
EC Number
673-076-1
Nikkaji
J1.581.245A

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
43.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Boiling point
90 °C · 90°C 15mm
Density
1.282 · 1.282±0.06 g/cm3(Predicted)
refractive index
1.496 to · 1.4960 to 1.5000
pka
-2.98 · -2.98±0.28(Predicted)
form
clear liquid
color
Colorless to Light orange to Yellow

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H290 (12.5%): May be corrosive to metals [Warning Corrosive to Metals]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 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

Hazard Classes and CategoriesMet. Corr. 1 (12.5%)；Skin Corr. 1B (100%)；Eye Dam. 1 (12.5%)；STOT SE 3 (25%)

Safety data

ridadr
3265
hs_code
29349990
risk_code
34-36
Signal word
Danger
Symbol(GHS)
GHS05
hazard_code
C,Xi

Chemistry & industry

Applications

Uses3,5-DIMETHYLISOXAZOLE-4-CARBONYL CHLORIDE is a useful research chemical.

Upstream & downstream products

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]

Related reactions

24 records
New reaction record

Linked notes

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