3,4-Diaminotoluene - CAS 496-72-0

Technical Data

IUPAC Name:	4-methylbenzene-1,2-diamine
Description:	3,4-Diaminotoluene (CAS# 496-72-0) is a useful research chemical.
Molecular Weight:	122.17
Molecular Formula:	C7H10N2
Canonical 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
InChI Key:	DGRGLKZMKWPMOH-UHFFFAOYSA-N
Boiling Point:	265 ℃
Melting Point:	83-90ºC
Flash Point:	132.1ºC
Density:	155 g/cm³
Solubility:	less than 1 mg/mL at 63 °F
Appearance:	Off-white small blocks
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Decomposition:	When heated to decomposition it emits very toxic fumes of /nitrogen oxides
MDL:	MFCD00007728
LogP:	2.32180
Refractive Index:	1.581
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	0.0179mmHg at 25°C

GHS Hazard Statement:	H301 (77.74%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P201, P202, P260, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P312, P314, P321, P322, P330, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22299643	20120801	Contact dermatitis to para-phenylenediamine in hair dye following sensitization to black henna tattoos - an ongoing problem	Journal der Deutschen Dermatologischen Gesellschaft = Journal of the German Society of Dermatology : JDDG
22484906	20120701	Synthesis, spectroscopic characterization, DNA interaction and antibacterial study of metal complexes of tetraazamacrocyclic Schiff base	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21781634	20110701	Alternative hair-dye products for persons allergic to para-phenylenediamine	Dermatitis : contact, atopic, occupational, drug
21252056	20110301	Biological monitoring for isocyanates	The Annals of occupational hygiene
21522430	20110223	Racemic 9,10-dimeth-oxy-3-methyl-6-phenyl-7,7a-dihydro-benzo[b]benzo[4,5]isothia-zolo[2,3-d][1,4]diazepine 12,12-dioxide	Acta crystallographica. Section E, Structure reports online

Complexity:	92.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	122.084398327
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	122.084398327
Rotatable Bond Count:	0
Topological Polar Surface Area:	52 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6