2-Amino-4-methylbenzonitrile - CAS 26830-96-6

Name: 2-Amino-4-methylbenzonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB019375
Product Name:	2-Amino-4-methylbenzonitrile
CAS:	26830-96-6
Synonyms:	2-amino-4-methylbenzonitrile

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Computed Properties

IUPAC Name:	2-amino-4-methylbenzonitrile
Description:	2-Amino-4-methylbenzonitrile (CAS# 26830-96-6) is a useful research chemical.
Molecular Weight:	132.16
Molecular Formula:	C8H8N2
Canonical SMILES:	CC1=CC(=C(C=C1)C#N)N
InChI:	InChI=1S/C8H8N2/c1-6-2-3-7(5-9)8(10)4-6/h2-4H,10H2,1H3
InChI Key:	LGNVAEIITHYWCG-UHFFFAOYSA-N
Boiling Point:	301.2 °C at 760 mmHg
Melting Point:	92-93 °C
Purity:	95 %
Density:	1.1 g/cm³
Appearance:	White to light yellow crystal powder
MDL:	MFCD00173706
LogP:	2.03008

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Related Functional Groups

Nitrogen Compounds

[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[55877-31-1]C9H5NO
1-Benzofuran-3-carbonitrile
[78056-67-4]C14H18N2
2-(1-Benzyl-4-piperidyl)acetonitrile
[150517-77-4]C8H7F4N
3-Fluoro-5-(trifluoromethyl)benzylamine
[1256633-32-5]C5HN3O
4,5-Isoxazoledicarbonitrile

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GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113121455-A	Method for efficiently catalyzing and converting carbon dioxide into quinazoline diketone compound by utilizing eutectic solvent under normal temperature and pressure conditions	20210420
CN-112624984-A	4-thio quinazoline diketone derivative and preparation method thereof	20201224
CN-111018831-A	Apoptosis signal-regulating kinase inhibitor and application thereof	20191121
WO-2021028382-A1	[1,2,4]triazolo[1,5-c]quinazolin-5-amines	20190812
CN-109879820-A	A kind of synthetic method of quinazolinone heterocyclic compound	20190226

PMID	Publication Date	Title	Journal
22728284	20121001	DFT simulations and vibrational analysis of FTIR and FT-Raman spectra of 2-amino-4-methyl benzonitrile	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

Complexity:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	132.068748264
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	132.068748264
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6