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20265-96-7 molecular structure
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4-chloroanilinium chloride

ChemBase ID: 302360
Molecular Formular: C6H6Cl2N
Molecular Mass: 163.02454
Monoisotopic Mass: 161.98772956
SMILES and InChIs

SMILES:
c1cc(ccc1[NH2+])Cl.[Cl-]
Canonical SMILES:
Clc1ccc(cc1)[NH2+].[Cl-]
InChI:
InChI=1S/C6H6ClN.ClH/c7-5-1-3-6(8)4-2-5;/h1-4H,8H2;1H
InChIKey:
ISJBQSJDQZLCSF-UHFFFAOYSA-N

Cite this record

CBID:302360 http://www.chembase.cn/molecule-302360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloroanilinium chloride
IUPAC Traditional name
4-chloroanilinium chloride
Synonyms
4-Chloroaniline hydrochloride
4-氯苯胺.盐酸盐
CAS Number
20265-96-7
EC Number
243-656-5
MDL Number
MFCD00042057
Beilstein Number
3560964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L13744 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7441368  LogD (pH = 7.4) 1.748311 
Log P 1.7483646  Molar Refractivity 45.794 cm3
Polarizability 13.622577 Å3 Polar Surface Area 27.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>230°C subl. expand Show data source
RTECS
BX1394000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN2018 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
45-23/24/25-43-50/53 expand Show data source
Safety Statements
28-36/37-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Hazard statements
H301-H311-H331-H317-H350-H400-H410 expand Show data source
GHS Precautionary statements
P210-P273-P309-P310-P501A expand Show data source
Purity
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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