3-(Chloromethyl)-5-phenyl-1,2-oxazole

HCID 1484769

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Basic information

CAS: 14731-10-3
Standard SMILES: ClCc1cc(-c2ccccc2)on1
InChIKey: MLJJRVMANUGETQ-UHFFFAOYSA-N
Molecular formula: C10H8ClNO
Average molar mass: 193.63 g/mol
Monoisotopic mass: 193.0294416

Names & identifiers

Preferred name: 3-(Chloromethyl)-5-phenyl-1,2-oxazole
IUPAC: 3-(chloromethyl)-5-phenyl-1,2-oxazole
English name: 3-(CHLOROMETHYL)-5-PHENYLISOXAZOLE
Molecular formula: C10H8ClNO
Molecular weight: 193.63

Names & synonyms

3-(chloromethyl)-5-phenyl-1,2-oxazoleRefChem:494662827-004-23-(chloromethyl)-5-phenylisoxazole14731-10-3Isoxazole, 3-(chloromethyl)-5-phenyl-MFCD01444154Bionet2_000543SCHEMBL14374863-Chloromethyl-5-phenylisoxazoleDTXSID90363313MLJJRVMANUGETQ-UHFFFAOYSA-N

Show more names

Isoxazole,3-(chloroMethyl)-5-phenyl-3-(Chloromethyl)-5-phenylisoxazole 97%

HMS1365I155-phenyl-3-(chloromethyl)isoxazolePAA731103-(chloromethyl)-5-phenyl-isoxazoleSBB091637AKOS0011075787N-651SSY152062

Database identifiers

CAS: 14731-10-3
PubChem CID: 1484769
DTXSID: DTXSID90363313
EC Number: 827-004-2

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 48 · 48-49.5
Boiling point: 337.6 · 337.6±27.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: crystalline solid
pka: -4.04 · -4.04±0.28(Predicted)
color: Brown
CAS DataBase Reference: 14731 · 14731-10-3
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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.