Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
Basic information
- CAS
19788-37-5- Standard SMILES
Cc1noc(C)c1CCl- InChIKey
NIFAUKBQIAURIM-UHFFFAOYSA-N- Molecular formula
- C6H8ClNO
- Average molar mass
- 145.59 g/mol
- Monoisotopic mass
- 145.0294416
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%
ZINC160293F1915-00213,5-Dimethyl-4-chloromethylisoxazoleZINC001602933,5-DIMETHYLISOXAZOLE-4-CARBNYL CHLORIDESCHEMBL189530CC1=C(C(=NO1)C)CClSMSSF-0044199
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 Ų
- 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
127 records
Compound notes
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