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Mono-methyl phthalate

CAT: 0127-OR322213-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR322213-01Size:5 g
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CAS Number
4376-18-5
MDL Number
MFCD00002466
Purity
98%
Smiles
COC(=O)c1ccccc1C(=O)O

Chemical Information

Monomethyl phthalate

Monomethyl phthalate is a phthalic acid monoester and a methyl ester.

CAS Number4376-18-5
PubChem CID20392
IUPAC Name2-methoxycarbonylbenzoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.1
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity212
SMILES
COC(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
FNJSWIPFHMKRAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monomethyl phthalate
CAS: 4376-18-5
CID: 20392
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area63.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity212
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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