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96937-50-7

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Basic Information
CAS No.: 96937-50-7
Name: Ai3-14932
Molecular Structure:
Molecular Structure of 96937-50-7 (Ai3-14932)
Formula: C7H8O2
Molecular Weight: 124.139
Synonyms: Hydroquinone, methyl-;
EINECS: 202-443-7
Density: 1.21 g/cm3
Melting Point: 125-128℃
Boiling Point: 277.798 °C at 760 mmHg
Flash Point: 140.247 °C
Solubility: 77 g/L (25℃)
Hazard Symbols: R22:;
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 40.46000
LogP: 1.40620
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Specification

The Methylhydroquinone, with the CAS registry number 96937-50-7, is also known as 2-Methylbenzene-1,4-diol. It belongs to the classification code of Unspecified / Unclassified Pesticide. This chemical's molecular formula is C7H8O2 and molecular weight is 124.14. What's more, its systematic name is called 2-Methyl-1,4-benzenediol.

Physical properties about Methylhydroquinone are: (1)ACD/LogP: 1.002; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.00; (4)ACD/LogD (pH 7.4): 1.00; (5)ACD/BCF (pH 5.5): 3.40; (6)ACD/BCF (pH 7.4): 3.40; (7)ACD/KOC (pH 5.5): 83.59; (8)ACD/KOC (pH 7.4): 83.54; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 34.841 cm3; (15)Molar Volume: 102.568 cm3; (16)Polarizability: 13.812×10-24cm3; (17)Surface Tension: 51.633 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 140.247 °C; (20)Enthalpy of Vaporization: 53.714 kJ/mol; (21)Boiling Point: 277.798 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccc(O)c(c1)C
(2) InChI: InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
(3) InChIKey: CNHDIAIOKMXOLK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin > 1gm/kg (1000mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
mouse LD50 oral > 400mg/kg (400mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LDLo intraperitoneal 200mg/kg (200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,
rat LDLo oral 200mg/kg (200mg/kg)   Kodak Company Reports. Vol. 21MAY1971,