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260559-52-2 molecular structure
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tert-butyl N-(4-chloro-2-formylphenyl)carbamate

ChemBase ID: 802732
Molecular Formular: C12H14ClNO3
Molecular Mass: 255.69746
Monoisotopic Mass: 255.06622099
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1c(cc(cc1)Cl)C=O
Canonical SMILES:
O=Cc1cc(Cl)ccc1NC(=O)OC(C)(C)C
InChI:
InChI=1S/C12H14ClNO3/c1-12(2,3)17-11(16)14-10-5-4-9(13)6-8(10)7-15/h4-7H,1-3H3,(H,14,16)
InChIKey:
JWVMHZGCQHJZFQ-UHFFFAOYSA-N

Cite this record

CBID:802732 http://www.chembase.cn/molecule-802732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(4-chloro-2-formylphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(4-chloro-2-formylphenyl)carbamate
Synonyms
(4-CHLORO-2-FORMYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
260559-52-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19249 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19249 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.349626  H Acceptors
H Donor LogD (pH = 5.5) 3.200754 
LogD (pH = 7.4) 3.2007494  Log P 3.200754 
Molar Refractivity 67.739 cm3 Polarizability 25.234688 Å3
Polar Surface Area 55.4 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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