(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone
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Basic information
- CAS
93239-42-0- Standard SMILES
C[C@]1(C(Cl)(Cl)Cl)CC(=O)O1- InChIKey
MIYJBPXTAZJPGX-SCSAIBSYSA-N- Molecular formula
- C5H5Cl3O2
- Average molar mass
- 203.45 g/mol
- Monoisotopic mass
- 201.935512
Names & identifiers
- Preferred name
- (R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone
- IUPAC
- (4R)-4-methyl-4-(trichloromethyl)oxetan-2-one
- English name
- (R)-(+)-3-HYDROXY-3-METHYL-4,4,4-TRICHLOROBUTYRIC BETA-LACTONE
- Molecular formula
- C5H5Cl3O2
- Molecular weight
- 203.45
Names & synonyms
93239-42-0(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanoneDTXSID80416064RefChem:210806DTXCID20366913625-428-0(4R)-4-methyl-4-(trichloromethyl)oxetan-2-one(R)-(+)-3-HYDROXY-3-METHYL-4,4,4-TRICHLOROBUTYRICBETA-LACTONEMFCD00060124(R)-4-methyl-4-(trichloromethyl)oxetan-2-oneSCHEMBL9574920AKOS017343743
Show more names
4-METHYL-4-(TRICHLOROMETHYL)-2-OXETANONE(R)-4α-(Trichloromethyl)-4-methyloxetane-2-one(2R)-2β-(Trichloromethyl)-2-methyloxetane-4-one[R,(+)]-4-Methyl-4-(trichloromethyl)oxetan-2-one[R,(+)]-4-Methyl-4-(trichloromethyl)oxetane-2-one(R)-(+)-3-hydroxy-3-methyl-4,4,4-trichlorobutyric2-Oxetanone, 4-methyl-4-(trichloromethyl)-, (4R)-(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone 98%3-hydroxy-3-methyl-4,4,4-trichlorobutyric beta-lactone
AT19325(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone, 98%
Database identifiers
- CAS
93239-42-0- PubChem CID
- 5325909
- DTXSID
DTXSID80416064- EC Number
- 625-428-0
- Nikkaji
- J1.381.126A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 43 · 43-44 °C (lit.)
- Boiling point
- 120 °C/0.1 · 120 °C/0.1 mmHg (lit.)
- Density
- 1.6184 · 1.6184 (rough estimate)
- refractive index
- 1.4505 · 1.4505 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- optical activity
- 26 · [α]26/D +6.0°, c = 2 in ethanol
- BRN
- 5730854 · 5730854
- InChI
- 1S/C5H5Cl3O2/c1-4(5(6,7)8)2-3(9)10-4/h2H2,1H3/t4-/m1/s1
- InChIKey
- MIYJBPXTAZJPGX-SCSAIBSYSA-N
- SMILES
- C[C@@]1(CC(=O)O1)C(Cl)(Cl)Cl
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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
Warning
H302 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8-10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- 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
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses(4R)-4-Methyl-4-(trichloromethyl)-2-oxetanone can be used as LPA1 receptor antagonists to treat fibrosis.
Uses(R)-(+)-4-Methyl-4-(trichloromethyl)-2-oxetanone may be used in the preparation of (S)-citramalic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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