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C.I. Acid Red 97
CAS: 10169-02-5 | C32H22N4Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10169-02-5
Molecular Formula:
C32H22N4Na2O8S2
Molecular Mass:
700.66 g/mol
Names and Synonyms:
C.I. Acid Red 97
Tertracid Milling Red AGE
[1,1′-Biphenyl]-2,2′-disulfonic acid, 4,4′-bis[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:2)
C.I. Acid Red 97, disodium salt
[1,1′-Biphenyl]-2,2′-disulfonic acid, 4,4′-bis[(2-hydroxy-1-naphthalenyl)azo]-, disodium salt
C.I. 22890
Acid Anthracene Red G
Acid Anthracene Red GA-CF
Airedale Scarlet GM
Alizarine Chrome Red G
Altochrome Scarlet G
Amacid Milling Scarlet G
Anthra Red G
Azo Milling Red G
Belacid Milling Red G
Benzyl Red GS
Benzyl Red MG
Calcocid Milling Red G
Coomassie Milling Scarlet G
Coomassie Milling Scarlet GP
Coriacide Scarlet R
Crispin Red GM
Cyanine Fast Scarlet G
Fenazo Red FG
Hexaderm Red MRG
Milling Red A
Milling Scarlet R
Milling Scarlet 2G
Milling Scarlet DH
Naphthalene Leather Scarlet G
Optanol Scarlet GS
Pharmaglo Red G
Polycor Red GS
Shikiso Acid Anthracene Red G
Suminol Brilliant Scarlet DH
Sumitomo Fast Scarlet G
Supranol Scarlet GS
Vondamol Brilliant Red G
Xylene Milling Red G
C.I. Acid Red 97
Korostan Red G
Acid Red 97
Trupocolor Scarlet GM
Acid Red G
Acid Milling Red CG
Ratna Acid Scarlet R
Triacid Scarlet GC
Colocid Red BG
Acid Milling Scarlet 4B
Anadurm Red M-RC
D&C Red 22-308263
Sakolan Scarlet ZH
Leather Milling Scarlet 3G
Indacid Milling Red G
Triacor Red GR
Dynacid Red G
Acid Red NS
Covalene Scarlet G
Acid Scarlet R
Vopsider Red AG
Romexal Red G
Best Acid Milling Orange 3R
Ambinyl Scarlet MG
Sandolan Scarlet N 2G
Kemacid Milling Red CG
Vicoacid Red 97
Dinacid Fast Scarlet G
Acid Milling Scarlet R
Pacid Red
Acidal Red MV
Anaracid Scarlet R
Identifiers:
SMILES:
O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)ccc1-c1ccc(N=Nc2c(O)ccc3ccccc23)cc1S(=O)(=O)O.[Na].[Na]
InChI:
InChI=1S/C32H22N4O8S2.2Na/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 700.66 g/mol | CAS Common Chemistry |
| 700.6620000000004 g/mol | RDKit | |
| 700.0674442240003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC1C4=CC=C(N=NC5=C(O)C=CC=6C=CC=CC65)C=C4S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C32H22N4O8S2.2Na/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);; | CAS Common Chemistry |
| InChI Key | InChIKey=VSNSIVKRAMWIQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Acid Red 97 | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 198.64 Ų | RDKit |
| LogP | 7.633800000000008 | RDKit |
| Molar Refractivity | 182.59279999999976 | RDKit |
