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5330-63-2 molecular structure
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tert-butyl N-(3-chlorophenyl)carbamate

ChemBase ID: 810426
Molecular Formular: C11H14ClNO2
Molecular Mass: 227.68736
Monoisotopic Mass: 227.07130637
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1cc(ccc1)Cl
Canonical SMILES:
O=C(OC(C)(C)C)Nc1cccc(c1)Cl
InChI:
InChI=1S/C11H14ClNO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)
InChIKey:
NHKRPSNCGCLFHJ-UHFFFAOYSA-N

Cite this record

CBID:810426 http://www.chembase.cn/molecule-810426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(3-chlorophenyl)carbamate
IUPAC Traditional name
tert-butyl N-(3-chlorophenyl)carbamate
Synonyms
TERT-BUTYL 3-CHLOROPHENYLCARBAMATE
CAS Number
5330-63-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28965 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28965 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.8831625  H Acceptors
H Donor LogD (pH = 5.5) 3.4882517 
LogD (pH = 7.4) 3.4882503  Log P 3.4882517 
Molar Refractivity 61.155 cm3 Polarizability 23.306728 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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