CAS 31719-76-3 4-(Phenoxymethyl)benzoic acid (HCID 737267)

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Basic information

CAS: 31719-76-3
Standard SMILES: O=C(O)c1ccc(COc2ccccc2)cc1
InChIKey: GRBUVHSYBRTCIB-UHFFFAOYSA-N
Molecular formula: C14H12O3
Average molar mass: 228.24 g/mol
Monoisotopic mass: 228.07864424

Names & identifiers

Preferred name: 4-(Phenoxymethyl)benzoic acid
IUPAC: 4-(phenoxymethyl)benzoic acid
English name: 4-(Phenoxymethyl)benzenecarboxylic acid
Molecular formula: C14H12O3
Molecular weight: 228.24

Names & synonyms

4-(phenoxymethyl)benzoic acid31719-76-3RefChem:2892804-(phenoxymethyl)benzenecarboxylic acid4-Phenoxymethyl-benzoic acidMFCD006232684-(Phenoxymethyl)-benzoic acidCHEMBL44430204-Phenoxymethylbenzoic Acid4-(phenoxymethyl)benzoicacidOprea1_535179Oprea1_842399

Show more names

CHEMBRDG-BB 70352074-(PhenoxyMethyl)benzoateBenzoic acid, 4-(phenoxymethyl)-4-(phenoxymethyl)benzoic acid(SALTDATA: FREE)

orb3030747SCHEMBL1750167SCHEMBL5748510SCHEMBL7383564SCHEMBL8026591CHEBI:195062GRBUVHSYBRTCIB-UHFFFAOYSA-NHMS1783E05

Database identifiers

CAS: 31719-76-3
PubChem CID: 737267
ChEMBL: CHEMBL4443020
ChEBI: CHEBI:195062
EC Number: 998-674-2
Nikkaji: J1.600.183J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 238

Physicochemical properties

Melting point: 223 · 223-226°C
Boiling point: 401.8 · 401.8±28.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.19 · 4.19±0.10(Predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 31719 · 31719-76-3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.