3-Benzyloxy-p-anisic acid

HCID 94057

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Basic information

CAS: 58452-00-9
Standard SMILES: COc1ccc(C(=O)O)cc1OCc1ccccc1
InChIKey: YPDXIGBSOBESNI-UHFFFAOYSA-N
Molecular formula: C15H14O4
Average molar mass: 258.27 g/mol
Monoisotopic mass: 258.08920893

Names & identifiers

Preferred name: 3-Benzyloxy-p-anisic acid
IUPAC: 4-methoxy-3-phenylmethoxybenzoic acid
English name: 3-Benzyloxy-4-methoxybenzoic acid
Molecular formula: C15H14O4
Molecular weight: 258.27

Names & synonyms

58452-00-93-Benzyloxy-p-anisic acidEINECS 261-260-0DTXSID80207151RefChem:498058DTXCID80129642261-260-03-Benzyloxy-4-methoxybenzoic acid3-(benzyloxy)-4-methoxybenzoic acid4-methoxy-3-phenylmethoxybenzoic acidTCMDC-125534MFCD00016526

Show more names

RARECHEM AL BE 0086BENZYL ISO-VANILLIC ACID3-BENZYLOXY-4-METHOXYBENZOIC ACID, 97+%

4-methoxy-3-(phenylmethoxy)benzoic acidBenzoic acid, 4-methoxy-3-(phenylmethoxy)-Benzoic acid, 3-benzyloxy-4-methoxy-3-benzyloxy-4-methoxy-benzoic acid3-benzyloxy-4-methoxy benzoic acidBenzylisovanillic acidCHEMBL535453SCHEMBL1029034

Database identifiers

CAS: 58452-00-9
PubChem CID: 94057
DTXSID: DTXSID80207151
ChEMBL: CHEMBL535453
UNII: 5753UB4S7S
EC Number: 261-260-0
Nikkaji: J296.941F

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 286

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 180 · 180-182°C
Boiling point: 416.6 · 416.6±30.0 °C(Predicted)
Density: 1.225 · 1.225±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 4.32 · 4.32±0.10(Predicted)
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
BRN: 2660886 · 2660886
CAS DataBase Reference: 58452 · 58452-00-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.