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23504-03-2

Basic Information
CAS No.: 23504-03-2
Name: 4-isopropylresorcinol
Article Data: 23
Molecular Structure:
Molecular Structure of 23504-03-2 (4-isopropylresorcinol)
Formula: C9H12O2
Molecular Weight: 152.193
Synonyms: Resorcinol,4-isopropyl- (8CI);4-(1-Methylethyl)-1,3-benzenediol;4-Isopropyl-1,3-benzenediol;4-Isopropylresorcinol;AC1L3JC9;AC1Q79ZV;CID90135;4-Propan-2-ylbenzene-1,3-diol;
EINECS: 245-703-5
Density: 1.116 g/cm3
Melting Point: 105 °C
Boiling Point: 278.1 °C at 760 mmHg
Flash Point: 133.8 °C
Appearance: Off white or white powder
PSA: 40.46000
LogP: 2.22120
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Specification

The 4-Isopropylresorcinol with CAS registry number of 23504-03-2 is also known as 1,3-Benzenediol,4-(1-methylethyl)-. The IUPAC name is 4-Propan-2-ylbenzene-1,3-diol. Its EINECS registry number is 245-703-5. In addition, the formula is C9H12O2 and the molecular weight is 152.19. Besides, it is a off white or white powder.

Physical properties about this chemical are: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.1; (4)ACD/LogD (pH 7.4): 2.1; (5)ACD/BCF (pH 5.5): 23.22; (6)ACD/BCF (pH 7.4): 23.14; (7)ACD/KOC (pH 5.5): 330.64; (8)ACD/KOC (pH 7.4): 329.44; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 44.2 cm3; (15)Molar Volume: 136.3 cm3; (16)Polarizability: 17.52×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Enthalpy of Vaporization: 53.75 kJ/mol; (19)Vapour Pressure: 0.00257 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cc(O)ccc1C(C)C
(2)InChI: InChI=1/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
(3)InChIKey: LNFVQIGQENWZQN-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
(5)Std. InChIKey: LNFVQIGQENWZQN-UHFFFAOYSA-N