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| CAS No.: | 81945-10-0 |
|---|---|
| Name: | 4-Chloro-2,3-dihydro-7-hydroxyinden-1-one |
| Molecular Structure: | |
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| Formula: | C9H7ClO2 |
| Molecular Weight: | 182.606 |
| Synonyms: | 1H-Inden-1-one, 4-chloro-2,3-dihydro-7-hydroxy-; |
| Density: | 1.456 g/cm3 |
| Melting Point: | 122℃ |
| Boiling Point: | 362.4 °C at 760 mmHg |
| Flash Point: | 173 °C |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 37.30000 |
| LogP: | 2.17450 |
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Specification
The 4-Chloro-2,3-dihydro-7-hydroxyinden-1-one, with the CAS registry number 81945-10-0, is also known as 1H-Inden-1-one, 4-chloro-2,3-dihydro-7-hydroxy-. This chemical's molecular formula is C9H7ClO2 and molecular weight is 182.6037. What's more, both its IUPAC name and systematic name are the same which is called 4-Chloro-7-hydroxy-2,3-dihydroinden-1-one.
Physical properties about 4-Chloro-2,3-dihydro-7-hydroxyinden-1-one are: (1) ACD/LogP: 3.59; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.59; (4) ACD/LogD (pH 7.4): 3.59; (5) ACD/BCF (pH 5.5): 316.35; (6) ACD/BCF (pH 7.4): 315.23; (7) ACD/KOC (pH 5.5): 2143.96; (8) ACD/KOC (pH 7.4): 2136.37; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 37.3 Å2; (13) Index of Refraction: 1.642; (14) Molar Refractivity: 45.33 cm3; (15) Molar Volume: 125.4 cm3; (16) Surface Tension: 60.7; (17) dyne/cm Density: 1.456 g/cm3; (18)Flash Point: 173 °C; (19) Enthalpy of Vaporization: 63.23 kJ/mol; (20) Boiling Point: 362.4 °C at 760 mmHg; (21) Vapour Pressure: 9.28E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc(O)c1c2CCC1=O
(2) InChI: InChI=1/C9H7ClO2/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
(3) InChIKey: YVNMNVRDMWVUNR-UHFFFAOYAQ