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137-04-2 molecular structure
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2-chloroaniline hydrochloride

ChemBase ID: 73371
Molecular Formular: C6H7Cl2N
Molecular Mass: 164.03248
Monoisotopic Mass: 162.99555459
SMILES and InChIs

SMILES:
Nc1c(cccc1)Cl.Cl
Canonical SMILES:
Nc1ccccc1Cl.Cl
InChI:
InChI=1S/C6H6ClN.ClH/c7-5-3-1-2-4-6(5)8;/h1-4H,8H2;1H
InChIKey:
DRGIDRZFKRLQTE-UHFFFAOYSA-N

Cite this record

CBID:73371 http://www.chembase.cn/molecule-73371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroaniline hydrochloride
IUPAC Traditional name
2-chloroaniline hydrochloride
Synonyms
2-Chloroaniline hydrochloride
CAS Number
137-04-2
MDL Number
MFCD00053282
PubChem SID
162038291
PubChem CID
67298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 67298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7475241  LogD (pH = 7.4) 1.748354 
Log P 1.7483646  Molar Refractivity 35.5632 cm3
Polarizability 13.332434 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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