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108098-37-9

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Basic Information
CAS No.: 108098-37-9
Name: 2-[(hexylamino)methyl]phenol
Article Data: 3
Molecular Structure:
Molecular Structure of 108098-37-9 (2-[(hexylamino)methyl]phenol)
Formula: C13H21NO
Molecular Weight: 207.316
Synonyms: 2-[(Hexylamino)methyl]phenol;o-[(Hexylamino)methyl]phenol;α-(Hexylamino)-o-cresol;
Density: 0.977 g/cm3
Boiling Point: 313.7 ºC at 760 mmHg
Flash Point: 84 ºC
PSA: 32.26000
LogP: 3.45300
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Specification

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.