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27213-78-1

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Basic Information
CAS No.: 27213-78-1
Name: tert-Butylcatechol
Molecular Structure:
Molecular Structure of 27213-78-1 (tert-Butylcatechol)
Formula: C10H14O2
Molecular Weight: 166.22
Synonyms: Pyrocatechol,tert-butyl- (7CI,8CI);tert-Butyl-1,2-benzenediol;tert-Butylcatechol;tert-Butylpyrocatechin;tert-Butylpyrocatechol;
EINECS: 248-325-9
Density: 1.086g/cm3
Melting Point: 55 °C
Boiling Point: 265.6°Cat760mmHg
Flash Point: 122.5°C
Safety:
RIDADR 2811
HazardClass 6.1(b)
PackingGroup III
PSA: 40.46000
LogP: 2.39530
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Specification

The tert-Butylcatechol, with the cas registry number 27213-78-1, has the systematic name of 3-tert-butylbenzene-1,2-diol. And the molecular formula of the chemical is C10H14O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 52.71; (6)ACD/BCF (pH 7.4): 52.55; (7)ACD/KOC (pH 5.5): 594.5; (8)ACD/KOC (pH 7.4): 592.64; (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: 1.545 ; (14)Molar Refractivity: 48.4 cm3; (15)Molar Volume: 152.9 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 122.5 °C; (20)Enthalpy of Vaporization: 52.38 kJ/mol; (21)Boiling Point: 265.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00555 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Oc1c(cccc1O)C(C)(C)C
(2)InChI: InChI=1/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3
(3)InChIKey: JIGUICYYOYEXFS-UHFFFAOYAC