Isoxazole, 4-(chloromethyl)-3,5-dimethyl- (HCID 88246)

Names & identifiers

Preferred name: Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
IUPAC: 4-(chloromethyl)-3,5-dimethyl-1,2-oxazole
English name: 4-(Chloromethyl)-3,5-dimethylisoxazole
Molecular formula: C6H8ClNO
Molecular weight: 145.59

Names & synonyms

4-(Chloromethyl)-3,5-dimethylisoxazole19788-37-5Isoxazole, 4-(chloromethyl)-3,5-dimethyl-EINECS 243-312-4DTXSID0066531RefChem:792450DTXCID3036159243-312-44-Chloromethyl-3,5-dimethylisoxazole4-(chloromethyl)-3,5-dimethyl-1,2-oxazoleMFCD000031544-Chloromethyl-3,5-dimethyl-isoxazole

Show more names

AKOS BC-3064BUTTPARK 99\08-44IFLAB-BB F1915-0021TIMTEC-BB SBB0041073,5-Dimethyl-4-chloromethyl isoxazole4-(chloromethyl)-3,5-dimethyl-isoxazol4-(Chloromethyl)-3,5-dimethylisoxazole >4-(Chloromethyl)-3,5-dimethylisoxazole,96%

F1915-00213,5-Dimethyl-4-chloromethylisoxazole3,5-DIMETHYLISOXAZOLE-4-CARBNYL CHLORIDESCHEMBL189530SMSSF-0044199ALBB-004459chloromethyl-3,5-dimethyl-isoxazole4-chloromethyl-3,5-dimethylisoxazol

Database identifiers

CAS: 19788-37-5
PubChem CID: 88246
DTXSID: DTXSID0066531
EC Number: 243-312-4
Nikkaji: J101.399H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Melting point: 88 · 88-90°C
Boiling point: 87 · 87-88 °C/8 mmHg (lit.)
Density: 1.173 g/mL · 1.173 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.486(lit.)
Flash point: 204 °F · 204 °F
storage temp.: 2 · 2-8°C
pka: -1.73 · -1.73±0.28(Predicted)
form: clear liquid
color: Light yellow to Brown
BRN: 110780 · 110780
InChI: InChI=1S/C6H8ClNO/c1-4-6(3-7)5(2)9-8-4/h3H2,1-2H3
InChIKey: NIFAUKBQIAURIM-UHFFFAOYSA-N
SMILES: O1C(C)=C(CCl)C(C)=N1
CAS DataBase Reference: 19788 · 19788-37-5(CAS DataBase Reference)
EPA Substance Registry System: 4 · Isoxazole, 4-(chloromethyl)-3,5-dimethyl- (19788-37-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 264 · P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-37/38-36
Safety Statements: 26 · 26-36
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3334
hs_code: 29349990
risk_code: 20/21/22-36/37/38-37/38-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationIsoxazole, 4-(chloromethyl)-3,5-dimethyl-: INACTIVE

Applications

Uses4-Chloromethyl-3,5-dimethylisoxazole has been used in the preparation of:4(3-oxoalkyl)isoxazole(E)-3,5-dimethyl-4-(2-(thiophene-3-yl)vinyl)isoxazole

General Description4-Chloromethyl-3,5-dimethylisoxazole participates in asymmetric isoxazole annulation reaction.