1-methyl-4-(sodiosulfanyl)benzene

• ChemBase ID: 145614
• Molecular Formular: C7H7NaS
• Molecular Mass: 146.18525
• Monoisotopic Mass: 146.01661551
• SMILES: Cc1ccc(cc1)S[Na]
• Canonical SMILES: [Na]Sc1ccc(cc1)C
• InChI: InChI=1S/C7H8S.Na/c1-6-2-4-7(8)5-3-6;/h2-5,8H,1H3;/q;+1/p-1
• InChIKey: PRORQUQEDGGDQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(sodiosulfanyl)benzene
• IUPAC Traditional name: 1-methyl-4-(sodiosulfanyl)benzene
• Synonyms: 4-Methylbenzenethiol sodium salt; 4-甲基苯硫酚 钠盐

Database IDs

• CAS Number: 10486-08-5
• EC Number: 234-000-9
• MDL Number: MFCD00066208
• PubChem SID: 162239819; 24873721
• PubChem CID: 5148259

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4261
• LogD (pH = 7.4): 1.4261
• Log P: 1.4261
• Molar Refractivity: 36.2713 cm^3
• Polarizability: 16.790258 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SNa

DETAILS

Sigma Aldrich - 513911

Packaging
10 g in glass bottle