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53312-77-9 molecular structure
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2-amino-3-chlorobenzonitrile

ChemBase ID: 68828
Molecular Formular: C7H5ClN2
Molecular Mass: 152.581
Monoisotopic Mass: 152.01412585
SMILES and InChIs

SMILES:
C(#N)c1c(c(ccc1)Cl)N
Canonical SMILES:
N#Cc1cccc(c1N)Cl
InChI:
InChI=1S/C7H5ClN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
InChIKey:
FAHVRFGAGJMXHW-UHFFFAOYSA-N

Cite this record

CBID:68828 http://www.chembase.cn/molecule-68828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-chlorobenzonitrile
IUPAC Traditional name
2-amino-3-chlorobenzonitrile
Synonyms
2-Amino-3-chlorobenzonitrile
2-Amino-3-chlorobenzonitrile
2-氨基-3-氯苯甲腈
CAS Number
53312-77-9
MDL Number
MFCD03425881
PubChem SID
162034558
PubChem CID
12627363

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.157919  H Acceptors
H Donor LogD (pH = 5.5) 1.6044484 
LogD (pH = 7.4) 1.6044606  Log P 1.6044607 
Molar Refractivity 41.2848 cm3 Polarizability 15.179271 Å3
Polar Surface Area 49.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H312-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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