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81028-94-6 molecular structure
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2,4-diamino-6-methylphenol dihydrochloride

ChemBase ID: 156370
Molecular Formular: C7H12Cl2N2O
Molecular Mass: 211.08898
Monoisotopic Mass: 210.03266837
SMILES and InChIs

SMILES:
Cc1cc(cc(c1O)N)N.Cl.Cl
Canonical SMILES:
Nc1cc(C)c(c(c1)N)O.Cl.Cl
InChI:
InChI=1S/C7H10N2O.2ClH/c1-4-2-5(8)3-6(9)7(4)10;;/h2-3,10H,8-9H2,1H3;2*1H
InChIKey:
XSKWLJUTGZXSBC-UHFFFAOYSA-N

Cite this record

CBID:156370 http://www.chembase.cn/molecule-156370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-diamino-6-methylphenol dihydrochloride
IUPAC Traditional name
2,4-diamino-6-methylphenol dihydrochloride
Synonyms
2,4-Diamino-6-methylphenol dihydrochloride
2,4-二氨基-6-甲基苯酚 二盐酸盐
CAS Number
81028-94-6
EC Number
279-664-0
MDL Number
MFCD00012980
PubChem SID
24862953
162250508
PubChem CID
16212371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31299 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.570526  H Acceptors
H Donor LogD (pH = 5.5) -0.3067764 
LogD (pH = 7.4) 0.49381408  Log P 0.52524996 
Molar Refractivity 42.4809 cm3 Polarizability 14.978288 Å3
Polar Surface Area 72.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C7H12Cl2N2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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