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13580-86-4

Basic Information
CAS No.: 13580-86-4
Name: 4-CHLORO-PHTHALAZIN-1-YLAMINE
Article Data: 6
Molecular Structure:
Molecular Structure of 13580-86-4 (4-CHLORO-PHTHALAZIN-1-YLAMINE)
Formula: C8H6ClN3
Molecular Weight: 179.609
Synonyms: 4-Chlorophthalazin-1-amine;4-Chloro-1-phthalazinamine;4-Chloro-phthalazin-1-ylamine;
Density: 1.445 g/cm3
Boiling Point: 452.8 °C at 760 mmHg
Flash Point: 227.6 °C
Hazard Symbols: R20/21/22-36/37/38:;
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 51.80000
LogP: 2.44660
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Specification

The 1-Phthalazinamine,4-chloro-, with the CAS registry number 13580-86-4, is also known as 4-Chloro-1-phthalazinamine. This chemical's molecular formula is C8H6ClN3 and molecular weight is 179.61. What's more, its systematic name is 4-Chlorophthalazin-1-amine. 

Physical properties of 1-Phthalazinamine,4-chloro- are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.05; (6)ACD/BCF (pH 7.4): 16.73; (7)ACD/KOC (pH 5.5): 250.78; (8)ACD/KOC (pH 7.4): 261.46; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.02 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 49.4 cm3; (15)Molar Volume: 124.2 cm3; (16)Polarizability: 19.58×10-24 cm3; (17)Surface Tension: 71.3 dyne/cm; (18)Density: 1.445 g/cm3; (19)Flash Point: 227.6 °C; (20)Enthalpy of Vaporization: 71.21 kJ/mol; (21)Boiling Point: 452.8 °C at 760 mmHg; (22)Vapour Pressure: 2.18E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=NN=C2Cl)N
(2)InChI: InChI=1S/C8H6ClN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H,(H2,10,12)
(3)InChIKey: IJYLJLPFNAQRLL-UHFFFAOYSA-N