1-isothiocyanato-2-methoxybenzene

• ChemBase ID: 87000
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: N(=C=S)c1ccccc1OC
• Canonical SMILES: S=C=Nc1ccccc1OC
• InChI: InChI=1S/C8H7NOS/c1-10-8-5-3-2-4-7(8)9-6-11/h2-5H,1H3
• InChIKey: QKAOOWJWWKWWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methoxybenzene
• Synonyms: 2-methoxyphenyl isothiocyanate; 2-Methoxyphenyl isothiocyanate; o-Anisyl isothiocyanate; 2-甲氧基苯基硫代异氰酸酯; 2-甲氧基苯基 硫代异氰酸酯

Database IDs

• CAS Number: 3288-04-8
• MDL Number: MFCD00011675
• Beilstein Number: 638293
• PubChem SID: 162074116; 24855321
• PubChem CID: 520599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8373992
• LogD (pH = 7.4): 2.8373997
• Log P: 2.8373997
• Molar Refractivity: 49.5841 cm^3
• Polarizability: 18.548649 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 264-266 °C(lit.); 267°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.196; 1.196 g/mL at 25 °C(lit.)
• Refractive Index: 1.6443; n20/D 1.6443(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1760; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-36/37
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OC6H4NCS

DETAILS

MP Biomedicals - 05203421

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253707

Packaging
5, 25 g in glass bottle