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444588-39-0

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Basic Information
CAS No.: 444588-39-0
Name: 6-NITROISOCHROMAN
Article Data: 2
Molecular Structure:
Molecular Structure of 444588-39-0 (6-NITROISOCHROMAN)
Formula: C9H9NO3
Molecular Weight: 149.192
Synonyms: 3,4-Dihydro-1H-isochromen-6-amine;1H-2-Benzopyran-6-amine,3,4-dihydro-(9CI);
Density: 1.151 g/cm3
Boiling Point: 313.817 °C at 760 mmHg
Flash Point: 164.291 °C
PSA: 35.25000
LogP: 1.92270
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Specification

The 1H-2-Benzopyran-6-amine,3,4-dihydro- has the CAS registry number 444588-39-0. It belongs to the product category of Amineprimary. This chemical's molecular formula is C9H9NO3 and molecular weight is 179.17. What's more, its systematic name is 3,4-dihydro-1H-isochromen-6-amine.

Physical properties of 1H-2-Benzopyran-6-amine,3,4-dihydro- are: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 57; (8)ACD/KOC (pH 7.4): 63; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.25 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 44.269 cm3; (15)Molar Volume: 129.586 cm3; (16)Polarizability: 17.549×10-24cm3; (17)Surface Tension: 49.623 dyne/cm; (18)Density: 1.151 g/cm3; (19)Flash Point: 164.291 °C; (20)Enthalpy of Vaporization: 55.493 kJ/mol; (21)Boiling Point: 313.817 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1ccc2COCCc2c1
(2)InChI: InChI=1S/C9H11NO/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5H,3-4,6,10H2
(3)InChIKey: WWUNVOJMYCNULT-UHFFFAOYSA-N