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844891-30-1 molecular structure
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tert-butyl N-(2-fluoro-6-formylphenyl)carbamate

ChemBase ID: 802742
Molecular Formular: C12H14FNO3
Molecular Mass: 239.2428632
Monoisotopic Mass: 239.09577153
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1c(cccc1C=O)F
Canonical SMILES:
O=Cc1cccc(c1NC(=O)OC(C)(C)C)F
InChI:
InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)14-10-8(7-15)5-4-6-9(10)13/h4-7H,1-3H3,(H,14,16)
InChIKey:
OGTSMYJQTZJPRZ-UHFFFAOYSA-N

Cite this record

CBID:802742 http://www.chembase.cn/molecule-802742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-fluoro-6-formylphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-fluoro-6-formylphenyl)carbamate
Synonyms
TERT-BUTYL 2-FLUORO-6-FORMYLPHENYLCARBAMATE
CAS Number
844891-30-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19271 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19271 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.607225  H Acceptors
H Donor LogD (pH = 5.5) 2.7394109 
LogD (pH = 7.4) 2.7393856  Log P 2.7394114 
Molar Refractivity 63.1506 cm3 Polarizability 23.056421 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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