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mono-Methyl Terephthalate

CAT: 0572-TRC-M328100-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M328100-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1679-64-7
Synonyms
1,4-Benzenedicarboxylic Acid Monomethyl Ester; Terephthalic Acid Monomethyl Ester; 4-(Carbomethoxy)benzoic Acid; 4-(Methoxycarbonyl)benzoic Acid; 4-[(Methyloxy)carbonyl]benzoic Acid; Hydrogen Methyl Terephthalate; Methyl 4-Carboxybenzoate; Methyl Hydrogen Terephthalate; Methyl p-Carboxybenzoate; Methyl p-Phthalate; Monomethyl terephthalate; NSC 210838; p-(Methoxycarbonyl)benzoic Acid; p-Carbomethoxybenzoic Acid
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
COC(=O)c1ccc(cc1)C(=O)O
Molecular Formula
C9H8O4
Molecular Weight
180.16
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Monomethyl terephthalate
CAS Number1679-64-7
PubChem CID15513
IUPAC Name4-methoxycarbonylbenzoic acid
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.9
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity204
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
REIDAMBAPLIATC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monomethyl terephthalate
CAS: 1679-64-7
CID: 15513
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.9
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
Complexity204
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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