Methyl 3-Methyl-4-nitrobenzoate - CAS 24078-21-5

Catalog:	BB018320
Product Name:	Methyl 3-Methyl-4-nitrobenzoate
CAS:	24078-21-5
Synonyms:	3-methyl-4-nitrobenzoic acid methyl ester; methyl 3-methyl-4-nitrobenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-methyl-4-nitrobenzoate
Description:	Methyl 3-Methyl-4-nitrobenzoate (CAS# 24078-21-5) is a useful research chemical.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	CC1=C(C=CC(=C1)C(=O)OC)[N+](=O)[O-]
InChI:	InChI=1S/C9H9NO4/c1-6-5-7(9(11)14-2)3-4-8(6)10(12)13/h3-5H,1-2H3
InChI Key:	IEFONJKJLZFGKQ-UHFFFAOYSA-N
Boiling Point:	318.5 °C at 760 mmHg
Density:	1.255 g/cm³
MDL:	MFCD00085640
LogP:	2.21300

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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7