Name: Name:4-METHYL-2-NITROPHENYL ISOCYANATE
Brand: Angene
SKU: AG003LQ7
Rating: 90 (10 reviews)

4-METHYL-2-NITROPHENYL ISOCYANATE

CAS No.:

57910-98-2

Catalog Number:

AG003LQ7

Molecular Formula:

C8H6N2O3

Molecular Weight:

178.1448

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Product Description

Catalog Number:

AG003LQ7

Chemical Name:

4-METHYL-2-NITROPHENYL ISOCYANATE

CAS Number:

57910-98-2

Molecular Formula:

C8H6N2O3

Molecular Weight:

178.1448

MDL Number:

MFCD00014705

IUPAC Name:

1-isocyanato-4-methyl-2-nitrobenzene

InChI:

InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3

InChI Key:

RTXDHIPQKZLDJD-UHFFFAOYSA-N

SMILES:

O=C=Nc1ccc(cc1[N+](=O)[O-])C

Properties

Complexity:

242

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

178.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

178.147g/mol

Monoisotopic Mass:

178.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

75.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

Literature

Title	Journal
Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120901

Properties