Basic information
- CAS
49653-47-6- Standard SMILES
CC(C)(C)OC(=O)C(Cl)Cl- InChIKey
FOLRKRMAFDGZRR-UHFFFAOYSA-N- Molecular formula
- C6H10Cl2O2
- Average molar mass
- 185.05 g/mol
- Monoisotopic mass
- 184.00578492
Names & identifiers
- Preferred name
- 1,1-Dimethylethyl dichloroacetate
- IUPAC
- tert-butyl 2,2-dichloroacetate
- English name
- 1,1-dimethylethyl dichloroacetate
- Molecular formula
- C6H10Cl2O2
- Molecular weight
- 185.05
Names & synonyms
tert-butyl 2,2-dichloroacetate49653-47-61,1-Dimethylethyl dichloroacetateMFCD20621228Acetic acid, dichloro-, 1,1-dimethylethyl esterSGC9M9H46Ft-butyl dichloroacetateEINECS 256-412-8terbutyl dichloroacetatetertbutyl dichloroacetatetert-butyl dichloroacetatetert.butyl dichloroacetate
Show more names
Dichloroacetic acid=tert-butyl esterDichloroacetic acid tert-butyl ester
tert.-butyl dichloroacetateUNII-SGC9M9H46FC6H10Cl2O2SCHEMBL869806tert-butyl2,2-dichloroacetateAcetic acid, 2,2-dichloro-, 1,1-dimethylethyl esterDichloroacetic acid t-butyl esterDTXSID90197953
Database identifiers
- CAS
49653-47-6- PubChem CID
- 3016483
- DTXSID
DTXSID90197953- UNII
- SGC9M9H46F
- EC Number
- 256-412-8
- Nikkaji
- J274.495C
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 66 · 66-67 °C(Press: 17 Torr)
- Density
- 1.199 · 1.199±0.06 g/cm3(Predicted)
- FDA UNII
- 9 M9H46F · SGC9M9H46F
Chemistry & industry
Suppliers8 total
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
河南梦泰医药科技有限公司17634413542 · [email protected]
Related reactions
20 records
Compound notes
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