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3-Bromo-2-methylbenzoic Acid

CAT: 0572-TRC-B685255-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B685255-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76006-33-2
Synonyms
3-Bromo-o-toluic Acid;
Hazard Statement
No Data Available
Smiles
Cc1c(Br)cccc1C(=O)O
Molecular Formula
C8H7BrO2
Molecular Weight
215.04
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Bromo-2-methylbenzoic Acid
CAS Number76006-33-2
PubChem CID2735590
IUPAC Name3-bromo-2-methylbenzoic acid
Molecular FormulaC8H7BrO2
Molecular Weight215.04
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
CC1=C(C=CC=C1Br)C(=O)O
InChI
InChI=1S/C8H7BrO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey
BJGKVCKGUBYULR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-methylbenzoic Acid
CAS: 76006-33-2
CID: 2735590
Formula: C8H7BrO2
MW: 215.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.04
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass213.96294
Monoisotopic Mass213.96294
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
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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