Basic information
- CAS
1360885-06-8- Standard SMILES
COC(=O)c1ccc(C(F)(F)F)cc1C1CC1- InChIKey
IHUSXRIITFJZSF-UHFFFAOYSA-N- Molecular formula
- C12H11F3O2
- Average molar mass
- 244.21 g/mol
- Monoisotopic mass
- 244.07111425
Names & identifiers
- Preferred name
- Methyl 2-cyclopropyl-4-(trifluoromethyl)benzoate
- IUPAC
- methyl 2-cyclopropyl-4-(trifluoromethyl)benzoate
- English name
- 2-Cyclopropyl-4-trifluoromethylbenzoic acid methyl ester
- Molecular formula
- C11H10F3NO2
- Molecular weight
- 245.2
Names & synonyms
2-Cyclopropyl-4-trifluoromethylbenzoic acid methyl esterMETHYL 2-CYCLOPROPYL-4-(TRIFLUOROMETHYL)BENZOATE1360885-06-81236303-03-9MFCD21607245SCHEMBL424058DTXSID90732025CS-0194907METHYL2-CYCLOPROPYL-4-(TRIFLUOROMETHYL)BENZOATE2-Cyclopropyl-4-trifluoromethyl-benzoic acid methyl ester2-Pyridinecarboxylic acid, 3-cyclopropyl-5-(trifluoromethyl)-, methyl ester
Database identifiers
- CAS
1360885-06-8- PubChem CID
- 59438487
- DTXSID
DTXSID90732025
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- Boiling point
- 291.3 · 291.3±40.0 °C(Predicted)
- Density
- 1.346 · 1.346±0.06 g/cm3(Predicted)
- pka
- -0.29 · -0.29±0.10(Predicted)
Chemistry & industry
Suppliers4 total
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
聊城莱博特生物医药科技有限公司0635-893290 · [email protected]
南京雅科伦医药科技有限公司025-66096098 3165145969 · [email protected]
上海平果医药科技有限公司021-20432229 · [email protected]
Related reactions
12 records
Compound notes
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