2-isothiocyanato-1-methoxy-4-methylbenzene

• ChemBase ID: 146149
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: Cc1ccc(c(c1)N=C=S)OC
• Canonical SMILES: S=C=Nc1cc(C)ccc1OC
• InChI: InChI=1S/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3
• InChIKey: CYKFAZDMLSXWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1-methoxy-4-methylbenzene
• IUPAC Traditional name: 2-isothiocyanato-1-methoxy-4-methylbenzene
• Synonyms: 2-Methoxy-5-methylphenyl isothiocyanate; 2-甲氧基-5-甲基苯基 硫代异氰酸酯; 2-甲氧基-5-甲基苯基异硫代氰酸酯

Database IDs

• CAS Number: 190774-56-2
• EC Number: 000-000-0
• MDL Number: MFCD00041083
• Beilstein Number: 6919550
• PubChem SID: 162240348; 24871070
• PubChem CID: 601672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3508208
• LogD (pH = 7.4): 3.3508213
• Log P: 3.3508213
• Molar Refractivity: 54.6253 cm^3
• Polarizability: 20.31434 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 288 °C(lit.); 288°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.146; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: 1.6300; n20/D 1.632(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3OC6H3(CH3)NCS

DETAILS

Sigma Aldrich - 474967

Packaging
2 g in glass bottle