Home > Compound List > Compound details
823-40-5 molecular structure
click picture or here to close

2-methylbenzene-1,3-diamine

ChemBase ID: 109669
Molecular Formular: C7H10N2
Molecular Mass: 122.1677
Monoisotopic Mass: 122.08439833
SMILES and InChIs

SMILES:
Cc1c(N)cccc1N
Canonical SMILES:
Nc1cccc(c1C)N
InChI:
InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
InChIKey:
RLYCRLGLCUXUPO-UHFFFAOYSA-N

Cite this record

CBID:109669 http://www.chembase.cn/molecule-109669.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzene-1,3-diamine
IUPAC Traditional name
2,6-diaminotoluene
Synonyms
2,6-DIAMINOTOLUENE
2,6-Toluenediamine
2,6-Tolylenediamine
2-Methyl-m-phenylenediamine
2,6-Diaminotoluene
2,6-Diaminotoluene
2-Methyl-m-phenylenediamine
2-Methyl-1,3-benzenediamine
Toluene-2,6-diamine
1,3-Diamino-2-methylbenzene
2,6-Diamino-1-methylbenzene
2,6-Toluylenediamine
2-Methyl-1,3-phenylenediamine
NSC 147490
2,6-甲苯二胺
2-甲基间苯二胺
甲苯-2,6-二胺
2,6-二氨基甲苯
2,6-二氨基甲苯
2-甲基-1,3-苯二胺
2-甲基间苯二胺
CAS Number
823-40-5
EC Number
212-513-9
MDL Number
MFCD00007800
Beilstein Number
2079476
PubChem SID
24869521
162095178
24848882
PubChem CID
13205

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6253353  LogD (pH = 7.4) 0.8255554 
Log P 0.8288153  Molar Refractivity 40.5 cm3
Polarizability 14.381521 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Grey Solid expand Show data source
Melting Point
104°C expand Show data source
104-106 °C(lit.) expand Show data source
104-106°C expand Show data source
104-106°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
XS9750000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21/22-43-51/53-68 expand Show data source
21/22-43-68-51/53 expand Show data source
R:21/22-40-43-51/53 expand Show data source
Safety Statements
24-36/37-61 expand Show data source
S:24-61-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312-H317-H341-H411 expand Show data source
H341-H302-H312-H317-H411 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
P273-P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
97% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H3(NH2)2 expand Show data source
Empirical Formula (Hill Notation)
C7H10N2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05212119 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 148113 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - D416785 external link
Aromatic amines likely to have high carcinogenic potency. QSARs of aromatic amines.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Franke, R., et al.: Carcinogenesis, 22, 1561 (2001)
  • • Benigni, R., et al.: Chem. Rev., 105, 1767 (2001)
  • • Benigni, R., et al.: Environ. Mol. Mutagen., 50, 152 (2001)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle