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3597-63-5

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Basic Information
CAS No.: 3597-63-5
Name: 3-HYDROXY-2H-1,4-BENZOXAZINE-2-ONE
Article Data: 14
Molecular Structure:
Molecular Structure of 3597-63-5 (3-HYDROXY-2H-1,4-BENZOXAZINE-2-ONE)
Formula: C8H5NO3
Molecular Weight: 163.133
Synonyms: 1,4-Benzoxazine-2,3-dione;3,4-Dihydro-2H-1,4-benzoxazine-2,3-dione;3-Hydroxy-2H-1,4-benzoxazin-2-one;
EINECS: 222-744-7
Density: 1.402 g/cm3
Melting Point: 258-259 °C(Solv: ethanol (64-17-5))
PSA: 63.33000
LogP: 0.89360
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Specification

The CAS register number of 2H-1,4-Benzoxazine-2,3(4H)-dione is 3597-63-5. It also can be called as 3-Hydroxy-2H-1,4-benzoxazin-2-one. The molecular formula about this chemical is C8H5NO3 and the molecular weight is 163.13.

Physical properties about 2H-1,4-Benzoxazine-2,3(4H)-dione are: (1)ACD/LogP: 0.91; (2)ACD/LogD (pH 5.5): 0.9; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.87; (5)ACD/BCF (pH 7.4): 2.81; (6)ACD/KOC (pH 5.5): 73.96; (7)ACD/KOC (pH 7.4): 72.54; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 39.02 cm3; (13)Molar Volume: 116.3 cm3; (14)Polarizability: 15.47x10-24cm3; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.402 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1Nc2c(OC1=O)cccc2
(2)InChI: InChI=1/C8H5NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,10)
(3)InChIKey: MNDKNFRJYMSGTH-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H5NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,10)
(5)Std. InChIKey: MNDKNFRJYMSGTH-UHFFFAOYSA-N