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7188-16-1

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Basic Information
CAS No.: 7188-16-1
Name: ammonium phenyl acetate
Molecular Structure:
Molecular Structure of 7188-16-1 (ammonium phenyl acetate)
Formula: C8H11NO2
Molecular Weight: 153.181
Synonyms: 4-09-00-01614 (Beilstein Handbook Reference);Kyselina fenyloctova [Czech];13005-36-2;114-70-5;Phenyllacetic acid;FEMA No. 2878;Ammonium phenyl acetate;Phenylacetic acid (natural);Acetic acid, phenyl-;Benzylcarboxylic acid;Benzeneacetic acid, ammonium salt;alpha-Toluic acid;52009-49-1;Benzenacetic acid;
EINECS: 230-551-4
Boiling Point: 265.5 °C at 760 mmHg
Flash Point: 156.2 °C
PSA: 40.54000
LogP: 1.63760
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    The systematic name of this chemical is ammonium phenylacetate. With the CAS registry number 7188-16-1 and EINECS 230-551-4, it is also named as Benzeneacetic acid, ammonium salt (1:1). In addition, the formula is C8H11NO2 and the molecular weight

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Specification

The systematic name of this chemical is ammonium phenylacetate. With the CAS registry number 7188-16-1 and EINECS 230-551-4, it is also named as Benzeneacetic acid, ammonium salt (1:1). In addition, the formula is C8H11NO2 and the molecular weight is 153.1784.

The other characteristics of Ammonium phenyl acetate can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): -1.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 156.2 °C; (14)Enthalpy of Vaporization: 53.18 kJ/mol; (15)Boiling Point: 265.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00456 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C([O-])Cc1ccccc1.[NH4+]
2. InChI:InChI=1/C8H8O2.H3N/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);1H3 
3. InChIKey:PQILKFQDIYPBKI-UHFFFAOYAB
4. Std. InChI:InChI=1S/C8H8O2.H3N/c9-8(10)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);1H3 
5. Std. InChIKey:PQILKFQDIYPBKI-UHFFFAOYSA-N