4-(4-Methoxyphenyl)oxane-4-carboxylic acid

HCID 969802

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Basic information

CAS: 3648-58-6
Standard SMILES: COc1ccc(C2(C(=O)O)CCOCC2)cc1
InChIKey: HUAOQQIUUYXNFN-UHFFFAOYSA-N
Molecular formula: C13H16O4
Average molar mass: 236.26 g/mol
Monoisotopic mass: 236.10485899

Names & identifiers

Preferred name: 4-(4-Methoxyphenyl)oxane-4-carboxylic acid
IUPAC: 4-(4-methoxyphenyl)oxane-4-carboxylic acid
English name: 4-(4-METHOXY-PHENYL)-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID
Molecular formula: C13H16O4
Molecular weight: 236.26

Names & synonyms

4-(4-methoxyphenyl)oxane-4-carboxylic acidtetrahydro-4-(4-methoxyphenyl)-2h-pyran-4-carboxylic acidRefChem:514337983-008-53648-58-64-(4-methoxyphenyl)tetrahydro-2H-pyran-4-carboxylic acid4-(4-Methoxy-phenyl)-tetrahydro-pyran-4-carboxylic acid4-(4-Methoxyphenyl)tetraHYDropyRAN-4-CARBOXYLIC ACIDMFCD04061780ChemDiv3_006350F2189-0457SCHEMBL1466916

Show more names

2H-Pyran-4-carboxylic acid, tetrahydro-4-(4-methoxyphenyl)-

DTXSID10359551HMS1491A14DAA64858BBL009887STK711019AKOS000111881AB17499SDCCGSBI-0663178.P001

Database identifiers

CAS: 3648-58-6
PubChem CID: 969802
DTXSID: DTXSID10359551
EC Number: 983-008-5

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 263

Physicochemical properties

Boiling point: 405.2 · 405.2±45.0 °C(Predicted)
Density: 1.203 · 1.203±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.13 · 4.13±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.