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Ethyl 3-bromo-5-hydroxybenzoate

CAT: 1266-JH520404Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH520404Size:1 Each
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CAS Number
870673-35-1
UN Code
UN3439
Hazard Statement
Xi
Stability
Stable. Incompatible with strong oxidizing agents.
Molecular Formula
C9H9BrO3
Molecular Weight
245.07000
Product Name Synonym
Benzoic acid,3-bromo-5-hydroxy-, ethyl ester
Physical Properties
White solid
Hazardous Class
6.1
Safety Statements
S22; S36/37; S45
Density
1.089g/cm3
Flash Point
177.5oC
RIDADR
UN3439
Melting Point
45.61oC (Mean or Weighted MP)

Chemical Information

Ethyl 3-bromo-5-hydroxybenzoate
CAS Number870673-35-1
PubChem CID11708561
IUPAC Nameethyl 3-bromo-5-hydroxybenzoate
Molecular FormulaC9H9BrO3
Molecular Weight245.07
XLogP2.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity184
SMILES
CCOC(=O)C1=CC(=CC(=C1)Br)O
InChI
InChI=1S/C9H9BrO3/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5,11H,2H2,1H3
InChIKey
GCHMYKMWYBHYSV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 3-bromo-5-hydroxybenzoate
CAS: 870673-35-1
CID: 11708561
Formula: C9H9BrO3
MW: 245.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.07
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass243.97351
Monoisotopic Mass243.97351
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity184
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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OR1098660Ethyl 3-bromo-5-hydroxybenzoate
sc-327504Ethyl 5-bromo-2-hydroxybenzoate
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OR1098049Ethyl 3-bromo-2-hydroxybenzoate
sc-327345Ethyl 3-bromo-4-hydroxybenzoate
OR949729-01Ethyl 4-bromo-3-hydroxybenzoate
OR28014Ethyl 4-amino-3-bromo-5-cyano-2-hydroxybenzoate
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