2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate

• ChemBase ID: 147062
• Molecular Formular: C27H31ClN2O4S
• Molecular Mass: 515.06404
• Monoisotopic Mass: 514.16930616
• SMILES: CC1(CC(=C/C(=C/c2[n+](c3ccccc3s2)C)/C1)/C=C/c1ccc(cc1)N(C)C)C.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)/C=C/C1=C/C(=C/c2sc3c([n+]2C)cccc3)/CC(C1)(C)C)C
• InChI: InChI=1S/C27H31N2S.ClHO4/c1-27(2)18-21(11-10-20-12-14-23(15-13-20)28(3)4)16-22(19-27)17-26-29(5)24-8-6-7-9-25(24)30-26;2-1(3,4)5/h6-17H,18-19H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ZVJQLQFMYXZEDW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
• IUPAC Traditional name: 2-[(3-{2-[4-(dimethylamino)phenyl]ethenyl}-5,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-methyl-1,3-benzothiazol-3-ium perchlorate
• Synonyms: 2-([3-(2-[4-(Dimethylamino)phenyl]ethenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl)-3-methylbenzothiazolium perchlorate; 2-[[3-[2-[4-(Dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-methylbenzothiazolium perchlorate; Styryl 9M; 2-([3-(2-[4-(二甲基氨基)苯基]乙烯基)-5,5-二甲基-2-环己烯-1-亚基]甲基)-3-甲基苯并噻唑 高氯酸盐; 2-[[3-[2-[4-(二甲基氨基)苯基]乙烯基]-5,5-二甲基-2-环己烯-1-亚基]甲基]-3-甲基苯并噻唑高氯酸盐; 苯乙烯 9M

Database IDs

• CAS Number: 82988-08-7
• MDL Number: MFCD00192453
• PubChem SID: 162241254; 24866115
• PubChem CID: 16212707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.42591
• LogD (pH = 7.4): 2.5059717
• Log P: 2.5070941
• Molar Refractivity: 143.3963 cm^3
• Polarizability: 51.145653 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)
• Absorption Wavelength: λmax 584 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, ~98%
• Empirical Formula (Hill Notation): C27H31ClN2O4S

DETAILS

Sigma Aldrich - 417025

Application
Suitable as a laser dye
Packaging
1 g in glass bottle