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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Laboratory Chemicals  /  Other Chemicals
 structure
 structure

Iupac Name:quinolin-8-ol
CAS No.:148-24-3
Molecular Weight:145.15798
1. Names and Identifiers
1.1 CAS No.
148-24-3
1.2 CID
1923
1.3 Molecular Formula
C4H10N3OP (isomer)
1.4 Inchi
InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
1.5 InChkey
MCJGNVYPOGVAJF-UHFFFAOYSA-N
1.6 Canonical Smiles
C1=CC2=C(C(=C1)O)N=CC=C2
1.7 Isomers Smiles
C1=CC2=C(C(=C1)O)N=CC=C2
2. 3D Conformer
3. Properties
3.1 Melting Point
70-74℃
3.2 Vapour
0.00 mmHg
3.3 Refractive Index
1.4500 (estimate)
3.4 Flash Point
149.7°C
3.5 Appearance
Amaranthine powder
4. Safety and Handling
4.1 Risk Statements
R22;R36/37/38;R68
4.2 Safety Statements
S26;S36/37/39;S45
4.3 HazardClass
9
4.3 Hazard Note
H302
4.4 PackingGroup
III
4.5 Transport
OTH
4.6 Specification

The systematic name of Pigment Red 190 is 2,9-bis(4-methoxyphenyl)isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone. With the CAS registry number 6424-77-7, it is also named as Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methoxyphenyl)-. The product's categories are organics and electronic. It is amaranthine powder which appreas dark red in acidic medium. The color is bright pale purple in concentrated sulfuric acid and diluted produces bright red precipitate.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.2; (4)ACD/LogD (pH 7.4): 5.21; (5)ACD/BCF (pH 5.5): 5304.52; (6)ACD/BCF (pH 7.4): 5354.25; (7)ACD/KOC (pH 5.5): 16088.93; (8)ACD/KOC (pH 7.4): 16239.77; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.831; (13)Molar Refractivity: 175.33 cm3; (14)Molar Volume: 398.7 cm3; (15)Polarizability: 69.5×10-24 cm3; (16)Surface Tension: 79 dyne/cm; (17)Rotatable Bond Count: 4; (18)Exact Mass: 602.147786; (19)MonoIsotopic Mass: 602.147786; (20)Topological Polar Surface Area: 93.2; (21)Heavy Atom Count: 46; (22)Complexity: 1110.

Preparation of Pigment Red 190: Using 1,8-naphthalic anhydride as raw material. Through ammoniation, alkali fusion, we can get 3,4,9,10-perylene four formyl diimine. And then the product can be obtained by the condensation of anisidine and 3,4,9,10-perylene four formyl diimine. Finally, we can get the end product by refining, filtration, grinding and drying.

Uses of Pigment Red 190: It is used to dye cotton, viscose fiber, silk and polyvinyl alcohol. In addition, it is also used as senior outside industrial coatings and is one of the cars pigment species. Besides, it can also be used for plastics, paints and gravure inks.

People can use the following data to convert to the molecule structure. 
1. SMILES: O=C9c4c3c(ccc2c1ccc7c5c1c(c(c23)cc4)ccc5C(=O)N(c6ccc(OC)cc6)C7=O)C(=O)N9c8ccc(OC)cc8;
2. InChI: InChI=1/C38H22N2O6/c1-45-21-7-3-19(4-8-21)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)20-5-9-22(46-2)10-6-20)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:145.15798g/mol
  • Molecular Formula:C4H10N3OP
  • XLogP3-AA:2
  • Exact Mass:145.052764
  • Monoisotopic Mass:145.052764
  • Complexity:138
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:33.1
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • 8-Hydroxyquinoline is an organic compound with the formula C9H7NO. It is a derivative of the heterocycle quinoline by placement of an OH group on carbon number 8. This light yellow compound is widely used to synthetize substituted quinoline products. The following example is about its application o...
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