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Monomethyl Phthalate-d4

CAT: 0572-TRC-M566542-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M566542-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276197-40-0
Synonyms
Phthalic Acid, Mono-methyl Ester D4 (Phenyl D4); Phthalic-3,4,5,6 D4 Acid Monomethyl Ester; 2,3,4,5-Tetradeuterio-6-methoxycarbonylbenzoic acid
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(C(=O)OC)c(C(=O)O)c1[2H]
Molecular Formula
C9 D4 H4 O4
Molecular Weight
184.182
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)/i2D,3D,4D,5D
Additionnal Information
IUPAC name: 2,3,4,5-tetradeuterio-6-methoxycarbonylbenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-(Methoxycarbonyl)(~2~H_4_)benzoic acid
CAS Number1276197-40-0
PubChem CID71750650
IUPAC Name2,3,4,5-tetradeuterio-6-methoxycarbonylbenzoic acid
Molecular FormulaC9H8O4
Molecular Weight184.18
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
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OC)[2H])[2H]
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)/i2D,3D,4D,5D
InChIKey
FNJSWIPFHMKRAT-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of 2-(Methoxycarbonyl)(~2~H_4_)benzoic acid
CAS: 1276197-40-0
CID: 71750650
Formula: C9H8O4
MW: 184.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.18
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass184.06736572
Monoisotopic Mass184.06736572
Topological Polar Surface Area63.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity212
Isotope Atom Count4
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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TMIJ-0508-01Monomethyl Phthalate-d4
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