Phenol, 3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate)
Basic information
- CAS
780-11-0- Standard SMILES
CNC(=O)Oc1cccc(C(C)(C)C)c1- InChIKey
FSJYRLHKLVGCNH-UHFFFAOYSA-N- Molecular formula
- C12H17NO2
- Average molar mass
- 207.27 g/mol
- Monoisotopic mass
- 207.12592879
Names & identifiers
- Preferred name
- Phenol, 3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate)
- IUPAC
- (3-tert-butylphenyl) N-methylcarbamate
- English name
- m-tert-butylphenyl methylcarbamate
- Molecular formula
- C12H17NO2
- Molecular weight
- 207.27
Names & synonyms
TerbamKnockbal3-tert-Butylphenyl N-methylcarbamateEINECS 212-303-7RE 5030BRN 1876800Phenol, 3-(1,1-dimethylethyl)-, methylcarbamate3-(1,1-Dimethylethyl)phenol methylcarbamate4-06-00-03295 (Beilstein Handbook Reference)CARBAMIC ACID, METHYL-, 3-tert-BUTYLPHENYL ESTERPhenol, 3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate)RefChem:860885
Show more names
Re-50303-tert-Butylphenyl-N-methylcarbamateMETA-SEC-BUTYLPHENYLN-METHYLCARBAMATEMETA-TERT-BUTYLPHENYLN-METHYLCARBAMATECARBAMICACID,METHYL,3-TERT-BUTYLPHENYLESTERCARBAMICACID,METHYL,-META-SEC-BUTYLPHENYLESTER
m-tert-Butylphenyl methylcarbamate780-11-0(3-tert-butylphenyl) N-methylcarbamateCHEMBL20468213-Tert-Butylphenyl MethylcarbamateTBPMCSCHEMBL78061DTXSID80876907
Database identifiers
- CAS
780-11-0- PubChem CID
- 13072
- DTXSID
DTXSID80876907- ChEMBL
CHEMBL2046821- EC Number
- 212-303-7
- Nikkaji
- J9.863I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
LogP2.93
Physicochemical properties
- Melting point
- 144 °C · 144°C
- Boiling point
- 346.3 °C · 346.3°C (rough estimate)
- Density
- 1.0681 · 1.0681 (rough estimate)
- refractive index
- 1.522 · 1.5220 (estimate)
- pka
- 12.38 · 12.38±0.46(Predicted)
- Water Solubility
- 0.5 mg/L · <0.5mg/L(30 ºC)
- EPA Substance Registry System
- 3 · Phenol, 3-(1,1-dimethylethyl)-, methylcarbamate (780-11-0)
- TSCA
- TSCA listed
- Toxicity
- 50 oral · LD50 oral in rabbit: 505mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Toxicity
- LD50 oral in rabbit: 505mg/kg
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate): INACTIVE
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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