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

• ChemBase ID: 138651
• Molecular Formular: C27H31BF4N2S
• Molecular Mass: 502.4180528
• Monoisotopic Mass: 502.22371328
• SMILES: [B-](F)(F)(F)F.CC1(CC(=C/C(=C/c2[n+](c3ccccc3s2)C)/C1)/C=C/c1ccc(cc1)N(C)C)C
• Canonical SMILES: F[B-](F)(F)F.CN(c1ccc(cc1)/C=C/C1=C/C(=C/c2sc3c([n+]2C)cccc3)/CC(C1)(C)C)C
• InChI: InChI=1S/C27H31N2S.BF4/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;/q+1;-1
• InChIKey: MKUBURXDQKVMOB-UHFFFAOYSA-N

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; tetrafluoroboranuide
• 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 tetrafluoroborate
• Synonyms: 2-[[3-[2-[4-(Dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-3-methylbenzothiazolium tetrafluoroborate; Styryl 9M tetrafluoroborate; 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-甲基苯并噻唑四氟硼酸盐; 苯乙烯 9M 四氟硼酸盐

Database IDs

• CAS Number: 207683-25-8
• PubChem SID: 162232902
• PubChem CID: 71310164

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: 240 °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, 99%
• Empirical Formula (Hill Notation): C27H31BF4N2S

DETAILS

Sigma Aldrich - 425338

Application
Suitable as a laser dye