3-Methyl-5-nitrophenol

CAT: 0127-OR400867-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR400867-01Size:100 mg

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CAS Number

127818-58-0

MDL Number

MFCD09038591

Purity

97%

Smiles

Cc1cc(O)cc(c1)[N+](=O)[O-]

Chemical Information

3-Methyl-5-nitrophenol

CAS Number	127818-58-0
PubChem CID	237552
IUPAC Name	3-methyl-5-nitrophenol
Molecular Formula	C7H7NO3
Molecular Weight	153.14
XLogP	1.8
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	154

SMILES

CC1=CC(=CC(=C1)O)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3

InChIKey

KDKCEPVMXOUFJD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 127818-58-0

CID: 237552

Formula: C7H7NO3

MW: 153.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	153.14
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	153.042593085
Monoisotopic Mass	153.042593085
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	154
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes