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77901-50-9 molecular structure
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[(2-chlorophenyl)carbamoyl]formic acid

ChemBase ID: 37692
Molecular Formular: C8H6ClNO3
Molecular Mass: 199.59114
Monoisotopic Mass: 199.00362074
SMILES and InChIs

SMILES:
C(=O)(Nc1c(Cl)cccc1)C(=O)O
Canonical SMILES:
OC(=O)C(=O)Nc1ccccc1Cl
InChI:
InChI=1S/C8H6ClNO3/c9-5-3-1-2-4-6(5)10-7(11)8(12)13/h1-4H,(H,10,11)(H,12,13)
InChIKey:
DAGYXODVKQOVPJ-UHFFFAOYSA-N

Cite this record

CBID:37692 http://www.chembase.cn/molecule-37692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-chlorophenyl)carbamoyl]formic acid
IUPAC Traditional name
[(2-chlorophenyl)carbamoyl]formic acid
Synonyms
[(2-Chlorophenyl)amino](oxo)acetic acid
CAS Number
77901-50-9
MDL Number
MFCD10018463
PubChem SID
161000999
PubChem CID
11658467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11658467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2748494  H Acceptors
H Donor LogD (pH = 5.5) -1.2810616 
LogD (pH = 7.4) -1.7441877  Log P 1.774595 
Molar Refractivity 47.5207 cm3 Polarizability 17.734985 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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