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304671-77-0 molecular structure
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4-(4-amino-3-methylphenyl)-2-methylaniline hydrate dihydrochloride

ChemBase ID: 137462
Molecular Formular: C14H20Cl2N2O
Molecular Mass: 303.2274
Monoisotopic Mass: 302.09526863
SMILES and InChIs

SMILES:
Cc1cc(ccc1N)c1ccc(c(c1)C)N.O.Cl.Cl
Canonical SMILES:
Nc1ccc(cc1C)c1ccc(c(c1)C)N.O.Cl.Cl
InChI:
InChI=1S/C14H16N2.2ClH.H2O/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;;;/h3-8H,15-16H2,1-2H3;2*1H;1H2
InChIKey:
HDHKKIQVKAZZHG-UHFFFAOYSA-N

Cite this record

CBID:137462 http://www.chembase.cn/molecule-137462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-amino-3-methylphenyl)-2-methylaniline hydrate dihydrochloride
IUPAC Traditional name
tolidine hydrate dihydrochloride
Synonyms
3,3′-Dimethylbenzidine dihydrochloride
o-Tolidine dihydrochloride hydrate
3,3′-二甲基联苯胺 二盐酸盐
联邻甲苯胺 二盐酸盐 水合物
CAS Number
304671-77-0
MDL Number
MFCD00150103
PubChem SID
24861333
162231724
PubChem CID
66822438

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66822438 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9398131  LogD (pH = 7.4) 2.9888072 
Log P 2.9894621  Molar Refractivity 70.6774 cm3
Polarizability 27.19773 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>340 °C(lit.) 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
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-22.1-51/53 expand Show data source
Safety Statements
53.1-45-61 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Grade
ACS reagent expand Show data source
Ignition Residue
≤0.1% expand Show data source
Linear Formula
[-C6H3(CH3)-4-NH2]2 · 2HCl · xH2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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