Acetic acid,2-[hydroxy(4-phenylbutyl)phosphinyl]- (83623-61-4)

The systematic name of ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid is [Hydroxy(4-phenylbutyl)phosphinyl]-acetic acid. With the CAS registry number 83623-61-4, it is also named as Acetic acid,2-[hydroxy(4-phenylbutyl)phosphinyl]-. The product's categories are chemical impurities, impurities, intermediates & fine chemicals, pharmaceuticals, phosphorylating and phosphitylating agents, its molecular formula is C₁₂H₁₇O₄P and its molecular weight is 256.23. Besides, it is used as Fosinopril impurity A.

The other characteristics of ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid can be summarized as: (1)EINECS: 412-170-7; (2)ACD/LogP: 2.34; (3)# of Rule of 5 Violations: 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)H bond acceptors: 4; (9)H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 84.41 Å²; (12)Index of Refraction: 1.541; (13)Molar Refractivity: 64.3 cm³; (14)Molar Volume: 204.5 cm³; (15)Polarizability: 25.49×10^-24cm³; (16)Surface Tension: 53.6 dyne/cm; (17)Density: 1.252 g/cm³; (18)Flash Point: 292.2 °C; (19)Enthalpy of Vaporization: 88.57 kJ/mol; (20)Boiling Point: 559.5 °C at 760 mmHg; (21)Vapour Pressure: 2.36E-13 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: ((4-Phenylbutyl)hydroxyphosphoryl)acetic acid is risk of serious damage to the eyes and danger of serious damage to health by prolonged exposure if swallowed. Besides, it may cause sensitization by skin contact. So, please wear suitable protective clothing, gloves and eye/face protection and do not breathe dust when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
SMILES:OC(=O)CP(O)(=O)CCCCc1ccccc1
InChI:InChI=1/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16) InChIKey:WRXLMKMDSUIHDK-UHFFFAOYAL
Std. InChI:InChI=1S/C12H17O4P/c13-12(14)10-17(15,16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,13,14)(H,15,16)
Std. InChIKey:WRXLMKMDSUIHDK-UHFFFAOYSA-N