Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Leather Dyestuffs  /  Custom Manufacturing  /  Other Auxiliary Agent  /  Organic Intermediate  /  Pigment & Dyestuff
Vat Brown 3 structure
Vat Brown 3 structure

Vat Brown 3

Iupac Name:N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide
CAS No.:131-92-0
Molecular Weight:665.64852
Introduction: Odorless brown to dark brown powder. View more+
1. Names and Identifiers
1.1 Name
Vat Brown 3
1.2 Synonyms

Ahcovat Brown AR Benzadone Brown R Benzamide, N,N-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho2,3-a:2,3-icarbazole-4,9-diyl)bis- C.I. 69015 C.I. Pigment Brown 28 C.I. VAT BROWN 3 Calcoloid Brown R Calcoloid Brown R. Caledon Brown R Novatic Brown R Tinon Brown GR Tinon Brown GRF Vat brown 3 (C.I. 69015) Vat Brown K Vat Brown R Vatbrown

1.3 CAS No.
131-92-0
1.4 CID
8581
1.5 EINECS(EC#)
205-044-6
1.6 Molecular Formula
C42H23N3O6 (isomer)
1.7 Inchi
InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)
1.8 InChkey
AAKMSGQPNUGLAZ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9
1.10 Isomers Smiles
C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9
2. Properties
3.1 Density
1.537
3.1 Melting point
180
3.1 Boiling point
°Cat760mmHg
3.1 Refractive index
1.831
3.1 Flash Point
°C
3.1 Precise Quality
665.15900
3.1 PSA
142.27000
3.1 logP
7.52250
3.1 Appearance
Odorless brown to dark brown powder.
3.2 Water Solubility
Insoluble in water.
3.3 StorageTemp
Keep in a cool, dry, dark location in a tightly sealed container or cylinder. Keep away from incompatible materials, ignition sources and untrained individuals. Secure and label area. Protect containers/cylinders from physical damage.
3. Use and Manufacturing
4.1 Fire Hazard
Flash point data for Vat Brown 3 are not available. Vat Brown 3 is probably combustible. Vat Brown 3 Preparation Products And Raw materials Raw materials
4.2 General Description
Odorless brown to dark brown powder.
4. Safety and Handling
5.1 Specification

The Vat Brown 3 with its cas register number is 131-92-0. It also can be called as Benzamide, N,N'-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho(2,3-a:2',3'-i)carbazole-4,9-diyl)bis- and the Systematic name about this chemical is N,N'-(5,10,15,17-tetraoxo-10,15,16,17-tetrahydro-5H-dinaphtho[2,3-a:2',3'-i]carbazole-4,9-diyl)dibenzamide. It belongs to the following product categories, such as Dyes and Pigments, Organics and so on.

Physical properties about Vat Brown 3 are: (1)ACD/LogP: 6.86; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.86; (4)ACD/LogD (pH 7.4): 6.86; (5)ACD/BCF (pH 5.5): 95527.58; (6)ACD/BCF (pH 7.4): 95511.74; (7)ACD/KOC (pH 5.5): 127748.32; (8)ACD/KOC (pH 7.4): 127727.14; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 113.83Å2; (13)Index of Refraction: 1.831; (14)Molar Refractivity: 190.35 cm3; (15)Molar Volume: 432.9 cm3; (16)Polarizability: 75.46x10-24cm3; (17)Surface Tension: 88.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)Nc2cccc9c2C(=O)c8ccc7c6c(c4C(=O)c3c(cccc3)C(=O)c4c(NC(=O)c5ccccc5)c6)nc7c8C9=O
(2)InChI: InChI=1/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)
(3)InChIKey: AAKMSGQPNUGLAZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)
(5)Std. InChIKey: AAKMSGQPNUGLAZ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 3600mg/kg (3600mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: AGGRESSION
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987.
mouse LD50 oral > 6gm/kg (6000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987.
rat LD50 intraperitoneal 1410mg/kg (1410mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: AGGRESSION
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987.
rat LD50 oral > 6gm/kg (6000mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(6), Pg. 85, 1987.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:665.64852g/mol
  • Molecular Formula:C42H23N3O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:8.1
  • Exact Mass:665.15868546
  • Monoisotopic Mass:665.15868546
  • Complexity:1450
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:142
  • Heavy Atom Count:51
  • 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
7. Recommended Suppliers
Global55SuppliersView all >>
  • Products:chemical raw materials, veterinary drug raw materials, animal and plant extracts, pharmaceutical excipients, pharmaceutical products, food additives
  • Tel:86-182-37818276
  • Email:hnkanbeichemical@126.com
Vat Brown 3
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/04/27
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
N,N'-(10,15,16,17-tetrahydro-5,10,15,17-tetraoxo-5H-dinaphtho[2,3-a:2',3'-i]carbazole-4,9-diyl)bis(benzamide)
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/kilogram
  • Time: 2022/02/09
Inquire
  • Products:1451-82-7 236117-38-7 49851-31-2 124878-55-3 20388-87-8 22374-89-6 28578-16-7 52190-28-0 2836-82-0 288573-56-8 20320-59-6
  • Tel:+86-311-89278944
  • Email:aileen@whby-chem.com
Vat Brown 3
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2022/05/18
Inquire
  • Products:Pharmaceutical raw material(API), Pharmaceutical Intermediate, optical brightening Agent (Fluorescent Brightener), dyes, pigments
  • Tel:86-571-85232161
Vat brown 3
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2015/12/10
Inquire
  • Tel:+86-13667132959
Vat Brown R131-92-0
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/26
Inquire