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679806-67-8 molecular structure
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1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carbonyl chloride

ChemBase ID: 101644
Molecular Formular: C10H10ClN3O
Molecular Mass: 223.6589
Monoisotopic Mass: 223.05123964
SMILES and InChIs

SMILES:
n1n(c2c(n1)cc(C(=O)Cl)cc2)C(C)C
Canonical SMILES:
ClC(=O)c1ccc2c(c1)nnn2C(C)C
InChI:
InChI=1S/C10H10ClN3O/c1-6(2)14-9-4-3-7(10(11)15)5-8(9)12-13-14/h3-6H,1-2H3
InChIKey:
ZNJHENRZPYCHJO-UHFFFAOYSA-N

Cite this record

CBID:101644 http://www.chembase.cn/molecule-101644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1H-1,2,3-benzotriazole-5-carbonyl chloride
IUPAC Traditional name
1-isopropyl-1,2,3-benzotriazole-5-carbonyl chloride
Synonyms
1-isopropyl-1H-1,2,3-benzotriazole-5-carbonyl chloride
CAS Number
679806-67-8
MDL Number
MFCD03407978
PubChem SID
162088580
PubChem CID
2794603

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3892534  LogD (pH = 7.4) 2.3892539 
Log P 2.3892539  Molar Refractivity 69.5562 cm3
Polarizability 22.967997 Å3 Polar Surface Area 47.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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