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4-methoxy-3-phenylmethoxybenzoic acid

CAT: 1266-JH355316Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
58452-00-9
UN Code
UN 2206
Hazard Statement
Xn
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C15H14O4
Molecular Weight
258.27
Product Name Synonym
3-benzyloxy-p-anisic acid
Physical Properties
Pale white powder
Hazardous Class
6.1 (b)
Safety Statements
S26-S36
Density
1.225g/cm3
Flash Point
156oC
RIDADR
UN 2206
Melting Point
180-182oC

Chemical Information

3-Benzyloxy-p-anisic acid
CAS Number58452-00-9
PubChem CID94057
IUPAC Name4-methoxy-3-phenylmethoxybenzoic acid
Molecular FormulaC15H14O4
Molecular Weight258.27
XLogP3.1
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity286
SMILES
COC1=C(C=C(C=C1)C(=O)O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H14O4/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
InChIKey
YPDXIGBSOBESNI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Benzyloxy-p-anisic acid
CAS: 58452-00-9
CID: 94057
Formula: C15H14O4
MW: 258.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight258.27
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass258.08920892
Monoisotopic Mass258.08920892
Topological Polar Surface Area55.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity286
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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