CAS No.4442-59-5,2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYLAMINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4442-59-5
Name:	2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLMETHYLAMINE
Article Data:	9

Formula:	C₉H₁₁NO₂
Molecular Weight:	165.192
Synonyms:	1,4-Benzodioxan,2-(aminomethyl)- (6CI);1,4-Benzodioxan-2-methylamine (7CI,8CI);1,4-Benzodioxane-2-methylamine;2-(Aminomethyl)-1,4-benzodioxan;2-Aminomethyl-1,4-benzodioxane;2-Aminomethyl-2,3-dihydro-1,4-benzodioxin;N-[(2,3-Dihydrobenzo[1,4]dioxin-2-yl)methyl]amine;NSC 116045;[(2,3-Dihydro-1,4-benzdioxin-2-yl)methyl]amine;[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]amine;
EINECS:	224-671-6
Density:	1.154 g/cm³
Melting Point:	184-188 °C
Boiling Point:	266 °C at 760 mmHg
Flash Point:	124.1 °C
Hazard Symbols:	Xi
Risk Codes:	34-41-37/38
Safety:	26-36/37/39
Transport Information:	UN 2735
PSA:	44.48000
LogP:	1.48540

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Specification

The 1, 4-Benzodioxin-2-methanamine, 2, 3-dihydro-, with the CAS registry number of 4442-59-5, is also known as 2-(Aminomethyl)-1, 4-benzodioxan. Its EINECS registry number is 224-671-6. This chemical's molecular formula is C₉H₁₁NO₂ and molecular weight is 165.19. What's more, its IUPAC name is 2, 3-Dihydro-1, 4-benzodioxin-3-ylmethanamine.

Physical properties about 1, 4-Benzodioxin-2-methanamine, 2, 3-dihydro- are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.47; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.7 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 45.25 cm³; (15)Molar Volume: 143 cm³; (16)Surface Tension: 47.6 dyne/cm; (17)Density: 1.154 g/cm³; (18)Flash Point: 124.1 °C; (19)Enthalpy of Vaporization: 50.4 kJ/mol; (20)Boiling Point: 266 °C at 760 mmHg; (21)Vapour Pressure: 0.00885 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to respiratory system and skin. In addition, this chemical may cause burns on contact. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O1c2c(OC(C1)CN)cccc2
(2) InChI: InChI=1/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2
(3) InChIKey: JHNURUNMNRSGRO-UHFFFAOYAN

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LDLo	intravenous	60mg/kg (60mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 55, Pg. 15, 1937.