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2,6-Diaminotoluene

CAT: 0926-FD21502-01Size: 0.25 kgDry Ice: NoHazardous: No
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CAT#:0926-FD21502-01Size:0.25 kg
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CAS Number
823-40-5
Synonyms
2-Methyl-1,3-benzenediamine; Toluene-2,6-diamine;1,3-Diamino-2-methylbenzene
MDL Number
MFCD00007800
Smiles
CC1=C (C=CC=C1N) N
Molecular Formula
C7H10N2
Molecular Weight
122.17 g/mol
Controlled
No

Chemical Information

2,6-Diaminotoluene

2,6-diaminotoluene is a diamine that is toluene in which both of the hydrogens ortho- to the methyl group are replaced by amino groups. It has a role as a mutagen. It is a diamine and a primary amino compound. It derives from a hydride of a toluene.

CAS Number823-40-5
PubChem CID13205
IUPAC Name2-methylbenzene-1,3-diamine
Molecular FormulaC7H10N2
Molecular Weight122.17
XLogP0.9
Topological Polar Surface Area52
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity82
SMILES
CC1=C(C=CC=C1N)N
InChI
InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
InChIKey
RLYCRLGLCUXUPO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Diaminotoluene
CAS: 823-40-5
CID: 13205
Formula: C7H10N2
MW: 122.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.17
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass122.084398327
Monoisotopic Mass122.084398327
Topological Polar Surface Area52 Ų
Heavy Atom Count9
Formal Charge0
Complexity82.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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