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125712-82-5

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Basic Information
CAS No.: 125712-82-5
Name: (S)-1-(3-Nitrophenyl)propanol
Article Data: 117
Molecular Structure:
Molecular Structure of 125712-82-5 ((S)-1-(3-Nitrophenyl)propanol)
Formula: C9H11NO3
Molecular Weight: 170.639
Synonyms: (S)1-(3-NITROPHENYL)PROPANOL
Density: 1.217 g/cm3
Boiling Point: 295.307 °C at 760 mmHg
Flash Point: 127.842 °C
PSA: 66.05000
LogP: 2.56140
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Specification

The systematic name of (S)-1-(3-Nitrophenyl)propanol is (1S)-1-(3-nitrophenyl)propan-1-ol. With the CAS registry number 125712-82-5, it is also named as Benzenemethanol, α-ethyl-3-nitro-, (alphaS)-. In addition, its molecular formula is C9H11NO3 and its molecular weight is 181.19. 

The other characteristics of (S)-1-(3-Nitrophenyl)propanol can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 187; (8)ACD/KOC (pH 7.4): 187; (9)H bond acceptors: 4; (10)H bond donors: 1; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.05 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 48.518 cm3; (15)Molar Volume: 148.853 cm3; (16)Polarizability: 19.234×10-24cm3; (17)Surface Tension: 49.35 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 127.842 °C; (20)Enthalpy of Vaporization: 56.499 kJ/mol; (21)Boiling Point: 295.307 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cccc(c1)[C@@H](O)CC
(2)InChI:InChI=1/C9H11NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,9,11H,2H2,1H3/t9-/m0/s1
(3)InChIKey:LSEJDXFJBNGGBI-VIFPVBQEBW
(4)Std. InChI:InChI=1S/C9H11NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6,9,11H,2H2,1H3/t9-/m0/s1
(5)Std. InChIKey:LSEJDXFJBNGGBI-VIFPVBQESA-N