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CAS No.: | 31719-76-3 |
---|---|
Name: | 4-(PHENOXYMETHYL)BENZENECARBOXYLIC ACID |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C14H11O3- |
Molecular Weight: | 228.247 |
Synonyms: | 4-(PHENOXYMETHYL)BENZENECARBOXYLIC ACID;4-PHENOXYMETHYL-BENZOIC ACID;CHEMBRDG-BB 7035207;4-(phenoxymethyl)benzoic acid(SALTDATA: FREE);4-(PhenoxyMethyl)benzoate |
Density: | 1.222g/cm3 |
Melting Point: | 223-226°C |
Boiling Point: | 401.8 °C at 760 mmHg |
Flash Point: | 154.8 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 46.53000 |
LogP: | 2.96380 |
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The 4-(Phenoxymethyl)benzoate, with the CAS registry number 31719-76-3, is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C14H11O3.
The characteristics of 4-(Phenoxymethyl)benzoate are as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 46.53 Å2; (7)Flash Point: 154.8 °C; (8)Enthalpy of Vaporization: 68.85 kJ/mol; (9)Boiling Point: 401.8 °C at 760 mmHg; (10)Vapour Pressure: 3.53E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]C(=O)c1ccc(cc1)COc2ccccc2
(2)InChI: InChI=1/C14H12O3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)/p-1
(3)InChIKey: GRBUVHSYBRTCIB-REWHXWOFAB