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2687-25-4 molecular structure
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3-methylbenzene-1,2-diamine

ChemBase ID: 90049
Molecular Formular: C7H10N2
Molecular Mass: 122.1677
Monoisotopic Mass: 122.08439833
SMILES and InChIs

SMILES:
Nc1c(cccc1N)C
Canonical SMILES:
Nc1c(C)cccc1N
InChI:
InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3
InChIKey:
AXNUJYHFQHQZBE-UHFFFAOYSA-N

Cite this record

CBID:90049 http://www.chembase.cn/molecule-90049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbenzene-1,2-diamine
IUPAC Traditional name
2,3-diaminotoluene
Synonyms
2,3-Diaminotoluene
3-Methyl-o-phenylenediamine
3-methylbenzene-1,2-diamine
3-Methyl-1,2-benzenediamine
Toluene-2,3-diamine
1,2-Diamino-3-methylbenzene
1-Methyl-2,3-phenylenediamine
2,3-Toluylenediamine
2,3-Tolylenediamine
2-Amino-3-methylaniline
3-Methyl-1,2-diaminobenzene
3-Methyl-1,2-phenylenediamine
2,3-Diaminotoluene
3-Methyl-o-phenylenediamine
2,3-Diaminotoluene 98%
2,3-Toluenediamine
2,3-二氨基甲苯
2,3-二氨基甲苯
CAS Number
2687-25-4
EC Number
220-248-5
MDL Number
MFCD00011589
Beilstein Number
907184
PubChem SID
24860149
162076904
24856468
PubChem CID
17593

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74897796  LogD (pH = 7.4) 0.82771206 
Log P 0.8288153  Molar Refractivity 40.5 cm3
Polarizability 14.381646 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)
Solubility
Dichloromethane expand Show data source
Apperance
Dark Red Solid expand Show data source
Melting Point
56-60°C expand Show data source
59-65 °C expand Show data source
59-65 °C(lit.) expand Show data source
61-63°C expand Show data source
Boiling Point
225°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
XS9550000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H335 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~96% (NT) expand Show data source
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H3(NH2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 272361 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - D416825 external link
Inducer of CYP1A activity, and possible mutagenic carcinogen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McCoy, G., et al.: Carcinogen., 11, 1111 (1990)
  • • Veith, G., et al.: Environ. Sci. Technol., 29, 1267 (1990)
  • • Cheung, Y., et al.: Toxicol. App. Pharmacol., 139, 203 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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