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Name
3-(5-CHLOROMETHYL-[1,2,4]OXADIAZOL-3-YL)-ANILINE
- EINECS
- CAS No. 6595-79-5
- Density 1.361 g/cm3
- Solubility
- Melting Point
- Formula C9H8ClN3O
- Boiling Point 406.7 °C at 760 mmHg
- Molecular Weight 209.635
- Flash Point 199.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 1,2,4-Oxadiazole,3-(m-aminophenyl)-5-(chloromethyl)- (7CI,8CI);3-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-aniline;3-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-phenylamine;
- PSA 64.94000
- LogP 2.63880
Benzenamine,3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]- Specification
The systematic name of Benzenamine,3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]- is 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline. With the CAS registry number 6595-79-5, it is also named as 3-(5-Chloromethyl-[1,2,4]oxadiazol-3-yl)-phenylamine. In addition, its molecular formula is C9H8ClN3O and its molecular weight is 209.63.
The other characteristics of Benzenamine,3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]- can be summarized as: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 1.54; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 64.94 Å2; (9)Index of Refraction: 1.609; (10)Molar Refractivity: 53.32 cm3; (11)Molar Volume: 153.9 cm3; (12)Polarizability: 21.14×10-24cm3; (13)Surface Tension: 57.5 dyne/cm; (14)Density: 1.361 g/cm3; (15)Flash Point: 199.8 °C; (16)Enthalpy of Vaporization: 65.85 kJ/mol; (17)Boiling Point: 406.7 °C at 760 mmHg; (18)Vapour Pressure: 7.95E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Nc1cccc(c1)c2nc(CCl)on2
(2)InChI: InChI=1/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2
(3)InChIKey: AHCZAZOXRKPNHL-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2
(5)Std. InChIKey: AHCZAZOXRKPNHL-UHFFFAOYSA-N
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