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141-85-5 molecular structure
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3-chloroaniline hydrochloride

ChemBase ID: 85849
Molecular Formular: C6H7Cl2N
Molecular Mass: 164.03248
Monoisotopic Mass: 162.99555459
SMILES and InChIs

SMILES:
Nc1cc(ccc1)Cl.Cl
Canonical SMILES:
Nc1cccc(c1)Cl.Cl
InChI:
InChI=1S/C6H6ClN.ClH/c7-5-2-1-3-6(8)4-5;/h1-4H,8H2;1H
InChIKey:
NMGHWHCTRGZZOP-UHFFFAOYSA-N

Cite this record

CBID:85849 http://www.chembase.cn/molecule-85849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloroaniline hydrochloride
IUPAC Traditional name
3-chloroaniline hydrochloride
Synonyms
3-chloroaniline hydrochloride
CAS Number
141-85-5
MDL Number
MFCD00035485
PubChem SID
162072965
PubChem CID
67336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28937 external link Add to cart Please log in.
Data Source Data ID
PubChem 67336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.744329  LogD (pH = 7.4) 1.7483135 
Log P 1.7483646  Molar Refractivity 35.5632 cm3
Polarizability 13.330082 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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