Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Phenol,2-[(hexylamino)methyl]- |
EINECS | N/A |
CAS No. | 108098-37-9 | Density | 0.977 g/cm3 |
PSA | 32.26000 | LogP | 3.45300 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H21NO | Boiling Point | 313.7 ºC at 760 mmHg |
Molecular Weight | 207.316 | Flash Point | 84 ºC |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-[(Hexylamino)methyl]phenol;o-[(Hexylamino)methyl]phenol;α-(Hexylamino)-o-cresol; |
Article Data | 3 |
The Phenol,2-[(hexylamino)methyl]-, with the CAS registry number 108098-37-9, is also known as o-[(Hexylamino)methyl]phenol. This chemical's molecular formula is C13H21NO and molecular weight is 207.31. What's more, its systematic name is 2-[(Hexylamino)methyl]phenol and its classification code is Drug / Therapeutic Agent.
Physical properties of Phenol,2-[(hexylamino)methyl]- are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2.21; (7)ACD/KOC (pH 5.5): 1.59; (8)ACD/KOC (pH 7.4): 16.13; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 64.44 cm3; (15)Molar Volume: 212 cm3; (16)Polarizability: 25.54×10-24 cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 0.977 g/cm3; (19)Flash Point: 84 °C; (20)Enthalpy of Vaporization: 57.7 kJ/mol; (21)Boiling Point: 313.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000264 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCNCC1=CC=CC=C1O
(2)InChI: InChI=1S/C13H21NO/c1-2-3-4-7-10-14-11-12-8-5-6-9-13(12)15/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3
(3)InChIKey: JVFUIBIXLUFIPA-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 500 mg/kg (500 mg/kg) | Pharmaceutical Chemistry Journal Vol. 21, Pg. 110, 1987. |