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3,4-Diaminotoluene

CAT: 0572-TRC-D416810-10GSize: 10 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D416810-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
496-72-0
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1ccc(N)c(N)c1
Molecular Formula
C7 H10 N2
Molecular Weight
122.17
InChI
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
Additionnal Information
IUPAC name: 4-methylbenzene-1,2-diamine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4-Diaminotoluene

3,4-diaminotoluene appears as a colorless to brownish purple crystalline solid. Toxic by ingestion and inhalation and an irritant to skin and eyes. Soluble in water, alcohol and ether. Decomposes to emit toxic oxides of nitrogen when heated to high temperature. Used in making dyes.

CAS Number496-72-0
PubChem CID10332
IUPAC Name4-methylbenzene-1,2-diamine
Molecular FormulaC7H10N2
Molecular Weight122.17
XLogP0.6
Topological Polar Surface Area52
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity92
SMILES
CC1=CC(=C(C=C1)N)N
InChI
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
InChIKey
DGRGLKZMKWPMOH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Diaminotoluene
CAS: 496-72-0
CID: 10332
Formula: C7H10N2
MW: 122.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight122.17
XLogP30.6
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
Complexity92.9
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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