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68819-84-1 molecular structure
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tert-butyl N-[(4-bromophenyl)methyl]carbamate

ChemBase ID: 287510
Molecular Formular: C12H16BrNO2
Molecular Mass: 286.16494
Monoisotopic Mass: 285.03644076
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NCc1ccc(Br)cc1
Canonical SMILES:
O=C(OC(C)(C)C)NCc1ccc(cc1)Br
InChI:
InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKey:
DJNCXSGGAMADNN-UHFFFAOYSA-N

Cite this record

CBID:287510 http://www.chembase.cn/molecule-287510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(4-bromophenyl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-[(4-bromophenyl)methyl]carbamate
Synonyms
tert-Butyl 4-bromobenzylcarbamate
(4-BROMO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER
tert-butyl (4-bromobenzyl)carbamate
CAS Number
68819-84-1
MDL Number
MFCD08703140
PubChem SID
180673041
PubChem CID
12453839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12453839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.69182  H Acceptors
H Donor LogD (pH = 5.5) 3.3598642 
LogD (pH = 7.4) 3.359864  Log P 3.3598642 
Molar Refractivity 67.0272 cm3 Polarizability 26.067795 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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