1-ethoxy-4-isothiocyanatobenzene

• ChemBase ID: 107347
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: CCOc1ccc(cc1)N=C=S
• Canonical SMILES: CCOc1ccc(cc1)N=C=S
• InChI: InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
• InChIKey: REEKOMRZYJXXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-4-isothiocyanatobenzene
• Synonyms: 4-Ethoxyphenyl isothiocyanate; 4-ETHOXYPHENYL ISOTHIOCYANATE; 4-乙氧基苯基硫代异氰酸酯

Database IDs

• CAS Number: 3460-49-9
• EC Number: 222-410-0
• MDL Number: MFCD00041096
• Beilstein Number: 637526
• PubChem SID: 162093376
• PubChem CID: 77006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1942053
• LogD (pH = 7.4): 3.1942077
• Log P: 3.1942077
• Molar Refractivity: 54.3327 cm^3
• Polarizability: 20.39035 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203390

MP Biomedicals Rare Chemical collection