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304660-39-7 molecular structure
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1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one

ChemBase ID: 139423
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
c1ccc2c(c1)nnn2C(=O)CCCl
Canonical SMILES:
ClCCC(=O)n1nnc2c1cccc2
InChI:
InChI=1S/C9H8ClN3O/c10-6-5-9(14)13-8-4-2-1-3-7(8)11-12-13/h1-4H,5-6H2
InChIKey:
HSMGLVQSVHKLFX-UHFFFAOYSA-N

Cite this record

CBID:139423 http://www.chembase.cn/molecule-139423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one
IUPAC Traditional name
1-(1,2,3-benzotriazol-1-yl)-3-chloropropan-1-one
Synonyms
1-(2-Chloroethylcarbonyl)-1H-benzotriazole
1-(3-Chloropropionyl)-1H-benzotriazole
1-(2-氯乙基羰基)-1H-苯并三唑
1-(3-氯丙酰)-1H-苯并三唑
CAS Number
304660-39-7
MDL Number
MFCD01213671
PubChem SID
24881653
162233671
PubChem CID
3772668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
596817 external link Add to cart Please log in.
Data Source Data ID
PubChem 3772668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.76923  H Acceptors
H Donor LogD (pH = 5.5) 1.3954475 
LogD (pH = 7.4) 1.3954479  Log P 1.3954479 
Molar Refractivity 52.781 cm3 Polarizability 21.189768 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76-80 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8ClN3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 596817 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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