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842977-29-1 molecular structure
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2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid

ChemBase ID: 17570
Molecular Formular: C9H6ClN3O2
Molecular Mass: 223.61584
Monoisotopic Mass: 223.01485413
SMILES and InChIs

SMILES:
c1(n2cnnc2)cc(c(cc1)C(=O)O)Cl
Canonical SMILES:
OC(=O)c1ccc(cc1Cl)n1cnnc1
InChI:
InChI=1S/C9H6ClN3O2/c10-8-3-6(13-4-11-12-5-13)1-2-7(8)9(14)15/h1-5H,(H,14,15)
InChIKey:
QCFSKUCISZXKOB-UHFFFAOYSA-N

Cite this record

CBID:17570 http://www.chembase.cn/molecule-17570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
IUPAC Traditional name
2-chloro-4-(1,2,4-triazol-4-yl)benzoic acid
Synonyms
2-Chloro-4-[1,2,4]triazol-4-yl-benzoic acid
2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoic acid
CAS Number
842977-29-1
MDL Number
MFCD06809616
PubChem SID
160980877
PubChem CID
3163392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3163392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6573036  H Acceptors
H Donor LogD (pH = 5.5) -0.8126561 
LogD (pH = 7.4) -2.2885087  Log P 0.90785134 
Molar Refractivity 66.2836 cm3 Polarizability 20.826292 Å3
Polar Surface Area 68.01 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

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