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The 3-Iodobenzylamine hydrochloride, with CAS registry number 3718-88-5, belongs to the following product categories: (1)Anilines, Aromatic Amines and Nitro Compounds; (2)Anilines, Amides & Amines; (3)Iodine Compounds; (4)Amine Salts; (5)Nitrogen Compounds; (6)Organic Building Blocks. It has the systematic name of 1-(3-iodophenyl)methanamine hydrochloride. This chemical is a kind of white to light yellow crystal powder.
Physical properties of 3-Iodobenzylamine hydrochloride: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): 0.39; (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): 6.27; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Enthalpy of Vaporization: 51.08 kJ/mol; (14)Vapour Pressure: 0.00605 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 3-Iodobenzylamine hydrochloride irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. This chemical may cause sensitization by inhalation and skin contact, so do not breathe vapour and avoid contact with skin and eyes. What's more, it has possible risk of harm to the unborn child.
You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cc(ccc1)CN.Cl
(2)InChI: InChI=1/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
(3)InChIKey: PYFDZOCGFHIRST-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H8IN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
(5)Std. InChIKey: PYFDZOCGFHIRST-UHFFFAOYSA-N