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7745-89-3 molecular structure
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3-chloro-4-methylaniline hydrochloride

ChemBase ID: 296635
Molecular Formular: C7H9Cl2N
Molecular Mass: 178.05906
Monoisotopic Mass: 177.01120465
SMILES and InChIs

SMILES:
Cc1ccc(cc1Cl)N.Cl
Canonical SMILES:
Nc1ccc(c(c1)Cl)C.Cl
InChI:
InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(9)4-7(5)8;/h2-4H,9H2,1H3;1H
InChIKey:
YOQUZCNSUOJWQS-UHFFFAOYSA-N

Cite this record

CBID:296635 http://www.chembase.cn/molecule-296635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-methylaniline hydrochloride
IUPAC Traditional name
3-chloro-P-toluidine hydrochloride
Synonyms
3-Chloro-4-methylaniline hydrochloride
3-氯-4-甲基苯胺盐酸盐
CAS Number
7745-89-3
EC Number
202-446-3
MDL Number
MFCD00242925
PubChem SID
180682166
PubChem CID
62651

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 62651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.248851  LogD (pH = 7.4) 2.2616208 
Log P 2.261786  Molar Refractivity 40.6044 cm3
Polarizability 15.092414 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 260°C subl. expand Show data source
RTECS
XU5425000 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
20/21/22-33-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H373-H302-H312-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338 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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