2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy- supplier

Name
2,4-DIHYDROXY-1,4-BENZOXAZIN-3-ONE
EINECS
CAS No. 17359-54-5
Article Data12
CAS DataBase
Density 1.664 g/cm³
Solubility
Melting Point 157-159℃
Formula C₈H₇NO₄
Boiling Point 405.1 °C at 760 mmHg
Molecular Weight 181.148
Flash Point 198.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,4-Dihydroxy-1,4-benzoxazinone;2,4-Dihydroxy-2H-benzo[e]1,4-oxazaperhydroin-3-one;2,4-Dihydroxy-1,4-benzoxazin-3-one;2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one;DIBOA;BRN 1077308;AC1L1FGJ;
PSA 70.00000
LogP 0.18460

2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy- Specification

The 2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy- with CAS registry number of 17359-54-5 is also known as 2,4-Dihydroxy-1,4-benzoxazinone. The IUPAC name is 2,4-Dihydroxy-1,4-benzoxazin-3-one. In addition, the formula is C₈H₇NO₄ and the molecular weight is 181.15.

Physical properties about 2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy- are: (1)ACD/LogP: -1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.04; (4)ACD/LogD (pH 7.4): -1.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.49; (8)ACD/KOC (pH 7.4): 4.21; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.704; (13)Molar Refractivity: 42.29 cm³; (14)Molar Volume: 108.8 cm³; (15)Surface Tension: 91.1 dyne/cm; (16)Density: 1.664 g/cm³; (17)Flash Point: 198.8 °C; (18)Enthalpy of Vaporization: 69.24 kJ/mol; (19)Boiling Point: 405.1 °C at 760 mmHg; (20)Vapour Pressure: 2.74E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
2. InChI: InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
3. InChIKey: COVOPZQGJGUPEY-UHFFFAOYSA-N

Product Name

2,4-DIHYDROXY-1,4-BENZOXAZIN-3-ONE

2H-1,4-Benzoxazin-3(4H)-one, 2,4-dihydroxy- Specification

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