Home > Compound List > Compound details
1172831-13-8 molecular structure
click picture or here to close

3-(4-chlorophenyl)aniline hydrochloride

ChemBase ID: 91567
Molecular Formular: C12H11Cl2N
Molecular Mass: 240.12844
Monoisotopic Mass: 239.02685472
SMILES and InChIs

SMILES:
Nc1cccc(c1)c1ccc(cc1)Cl.Cl
Canonical SMILES:
Clc1ccc(cc1)c1cccc(c1)N.Cl
InChI:
InChI=1S/C12H10ClN.ClH/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10;/h1-8H,14H2;1H
InChIKey:
PJYZPIWBWVWHCJ-UHFFFAOYSA-N

Cite this record

CBID:91567 http://www.chembase.cn/molecule-91567.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)aniline hydrochloride
IUPAC Traditional name
3-(4-chlorophenyl)aniline hydrochloride
Synonyms
4'-Chloro-[1,1'-biphenyl]-3-amine hydrochloride
CAS Number
1172831-13-8
MDL Number
MFCD08445547
PubChem SID
162078266
PubChem CID
44119719

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119719 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3819892  LogD (pH = 7.4) 3.395416 
Log P 3.3955898  Molar Refractivity 60.6994 cm3
Polarizability 24.331211 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle