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Methyl 5-Nitroisophthalate

CAT: 0572-TRC-M323770-50GSize: 50 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M323770-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1955-46-0
Hazard Statement
No Data Available
Smiles
COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)O
Molecular Formula
C9 H7 N O6
Molecular Weight
225.16
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
Additionnal Information
IUPAC name: 3-methoxycarbonyl-5-nitrobenzoic acid
Shipping Conditions
Room Temperature

Chemical Information

1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
CAS Number1955-46-0
PubChem CID74776
IUPAC Name3-methoxycarbonyl-5-nitrobenzoic acid
Molecular FormulaC9H7NO6
Molecular Weight225.15
XLogP1.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity310
SMILES
COC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-2-5(8(11)12)3-7(4-6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey
ZCRNIIJXDRYWDU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Benzenedicarboxylic acid, 5-nitro-, 1-methyl ester
CAS: 1955-46-0
CID: 74776
Formula: C9H7NO6
MW: 225.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight225.15
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass225.02733694
Monoisotopic Mass225.02733694
Topological Polar Surface Area109 Ų
Heavy Atom Count16
Formal Charge0
Complexity310
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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