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3-Bromobenzoic Acid Methyl Ester-d4

CAT: 0572-TRC-B680252-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B680252-1GSize:1 g
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CAS Number
1643575-37-4
Synonyms
3-Bromobenzoic Acid Methyl Ester-d4; 3-Bromobenzoic acid methyl ester D4 (phenyl-D4); 3-Bromobenzoic-2,4,5,6-d4 acid methyl ester; Methyl 3-bromobenzoate-2,4,5,6-d4; Methyl m-bromobenzoate-d4; 3-(Methoxycarbonyl)bromobenzene-2,4,5,6-d4
Hazard Statement
No Data Available
Smiles
[2H]c1c([2H])c(Br)c([2H])c(C(=O)OC)c1[2H]
Molecular Formula
C8 D4 H3 Br O2
Molecular Weight
219.069
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3/i2D,3D,4D,5D
Additionnal Information
IUPAC name: methyl 3-bromo-2,4,5,6-tetradeuteriobenzoate
Shipping Conditions
Room Temperature

Chemical Information

Methyl 3-bromobenzoate-2,4,5,6-D4
CAS Number1643575-37-4
PubChem CID133553956
IUPAC Namemethyl 3-bromo-2,4,5,6-tetradeuteriobenzoate
Molecular FormulaC8H7BrO2
Molecular Weight219.07
XLogP2.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity147
SMILES
[2H]C1=C(C(=C(C(=C1[2H])Br)[2H])C(=O)OC)[2H]
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3/i2D,3D,4D,5D
InChIKey
KMFJVYMFCAIRAN-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-bromobenzoate-2,4,5,6-D4
CAS: 1643575-37-4
CID: 133553956
Formula: C8H7BrO2
MW: 219.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.07
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass217.98805
Monoisotopic Mass217.98805
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
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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