p-Hydroxyphenyl benzoate

HCID 75549

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Basic information

CAS: 2444-19-1
Standard SMILES: O=C(Oc1ccc(O)cc1)c1ccccc1
InChIKey: JFAXJRJMFOACBO-UHFFFAOYSA-N
Molecular formula: C13H10O3
Average molar mass: 214.22 g/mol
Monoisotopic mass: 214.06299418

Names & identifiers

Preferred name: p-Hydroxyphenyl benzoate
IUPAC: (4-hydroxyphenyl) benzoate
English name: 4-Hydroxyphenyl benzoate
Molecular formula: C13H10O3
Molecular weight: 214.22

Names & synonyms

p-Hydroxyphenyl benzoateRefChem:8580884-Hydroxyphenyl benzoate2444-19-1Hydroquinone monobenzoate(4-hydroxyphenyl) benzoate1,4-Diphenol, 1-benzoateMFCD00053304ZCY7O225CP1,4-Benzenediol, monobenzoateNSC-484704-benzoyloxyphenol

Show more names

1-benzoate1,4-Benzenediol 1-benzoatep-Hydroquinone monobenzoate4-Hydroxyphenyl benzoate-98%Benzoic Acid 4-Hydroxyphenyl Ester

4-HYDROXYPHENYLBENZOATEUNII-ZCY7O225CPquinol monobenzoateEINECS 219-479-44-Hydroxyphenyl benzoate #Oprea1_309607Oprea1_334063SCHEMBL281981

Database identifiers

CAS: 2444-19-1
PubChem CID: 75549
DTXSID: DTXSID9051905
UNII: ZCY7O225CP
EC Number: 219-479-4
Nikkaji: J80.489D

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 225

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Collision Cross Section154.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9051905]

Physicochemical properties

Melting point: 164 · 164-165°C
Boiling point: 376.6 · 376.6±25.0 °C(Predicted)
Density: 1.25 · 1.250±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.59 · 9.59±0.26(Predicted)
BRN: 2050596 · 2050596
CAS DataBase Reference: 2444 · 2444-19-1(CAS DataBase Reference)
FDA 21 CFR: 175.105 · 175.105
Indirect Additives used in Food Contact Substances: P-BENZOXYPHENOL
FDA UNII: 7 O225CP · ZCY7O225CP
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 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.