CAS No.142825-10-3,DL-SULFORAPHANE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	142825-10-3
Name:	DL-SULFORAPHANE
Article Data:	9

Formula:	C₆H₁₁NOS₂
Molecular Weight:	177.291
Synonyms:	(-)-Sulforaphane;(R)-Sulforaphane;1-isothiocyanato-4-(methylsulfinyl)butane;4-Isothiocyanatobutyl methyl sulfoxide;4-Methylsulfinylbutyl isothiocyanate;butane, 1-isothiocyanato-4-(methylsulfinyl)-;Butane,1-isothiocyanato-4-(methylsulfinyl)-, (R)-;
Density:	1.177 /cm³
Boiling Point:	368.164 °C at 760 mmHg
Flash Point:	176.459 °C
Solubility:	DMSO: 40 mg/mL, soluble
Appearance:	Clear pale yellow oil
Safety:	23-24/25-22
PSA:	80.73000
LogP:	2.11360

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Specification

The L-Sulforaphane, with the cas registry number 142825-10-3, has the IUPAC name of 1-isothiocyanato-4-(methylsulfinyl)butane. The molecular formula of the chemical is C₆H₁₁NOS₂. When you are dealing with the chemiacl, be cautious: Do not breathe dust; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.61; (8)ACD/KOC (pH 7.4): 31.61; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.73 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 49.16 cm³; (15)Molar Volume: 150.6 cm³; (16)Polarizability: 19.49×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.17 g/cm³; (19)Flash Point: 176.5 °C; (20)Enthalpy of Vaporization: 59.06 kJ/mol; (21)Boiling Point: 368.2 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N\CCCCS(=O)C
(2)InChI: InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
(3)InChIKey: SUVMJBTUFCVSAD-UHFFFAOYAY