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77977-73-2

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Basic Information
CAS No.: 77977-73-2
Name: (R)-4-NITROMANDELIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 77977-73-2 ((R)-4-NITROMANDELIC ACID)
Formula: C8H7NO5
Molecular Weight: 197.14488
Synonyms: Benzeneaceticacid, a-hydroxy-4-nitro-, (R)-;(R)-(-)-p-Nitromandelic acid;(R)-4-Nitromandelic acid;( R)- 4-Nitromandelic Acid;hydroxy(4-nitrophenyl)acetic acid;benzeneacetic acid, α-hydroxy-4-nitro-;p-nitromandelic acid;4-nitrophenylglycolic acid;
Density: 1.552 g/cm3
Boiling Point: 436.4 °C at 760 mmHg
Flash Point: 197.5 °C
PSA: 103.35000
LogP: 1.23600
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Specification

The Benzeneacetic acid, a-hydroxy-4-nitro-, (aR)-, with the CAS registry number 77977-73-2, has the systematic name of hydroxy(4-nitrophenyl)acetic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H7NO5.

The characteristics of Benzeneacetic acid, a-hydroxy-4-nitro-, (aR)- are as followings: (1)ACD/LogP: 0.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.37; (4)ACD/LogD (pH 7.4): -3.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 45.44 cm3; (15)Molar Volume: 126.9 cm3; (16)Polarizability: 18.01×10-24cm3; (17)Surface Tension: 77.3 dyne/cm; (18)Density: 1.552 g/cm3; (19)Flash Point: 197.5 °C; (20)Enthalpy of Vaporization: 73.03 kJ/mol; (21)Boiling Point: 436.4 °C at 760 mmHg; (22)Vapour Pressure: 2.17E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc(cc1)C(O)C(=O)O
(2)InChI: InChI=1/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,7,10H,(H,11,12)
(3)InChIKey: ZSMJZVLXJDNZHG-UHFFFAOYAU