1-isothiocyanato-4-methoxybenzene

• ChemBase ID: 9439
• Molecular Formular: C8H7NOS
• Molecular Mass: 165.21228
• Monoisotopic Mass: 165.02483485
• SMILES: C(=Nc1ccc(cc1)OC)=S
• Canonical SMILES: COc1ccc(cc1)N=C=S
• InChI: InChI=1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
• InChIKey: VRPQCVLBOZOYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-4-methoxybenzene
• Synonyms: 1-isothiocyanato-4-methoxybenzene; 4-Methoxyphenyl isothiocyanate; 4-Methoxyphenyl isothiocyanate; p-Anisyl isothiocyanate; 4-甲氧基苯基异硫氰酸酯; 4-甲氧基苯基 异硫氰酸酯

Database IDs

• CAS Number: 2284-20-0
• EC Number: 218-921-3
• MDL Number: MFCD00011676
• Beilstein Number: 606967
• PubChem SID: 160972746; 24854857
• PubChem CID: 75293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8373973
• LogD (pH = 7.4): 2.8373997
• Log P: 2.8373997
• Molar Refractivity: 49.5841 cm^3
• Polarizability: 18.54537 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 °C(lit.); 18°C; 18-20°C
• Boiling Point: 279-281°C; 280-281 °C(lit.); 280-281°C
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.196; 1.196 g/mL at 25 °C(lit.)
• Refractive Index: 1.6489; n20/D 1.653(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 1760; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34-42; R:36/37/38
• Safety Statements: 26-27-28-36-45; 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334; 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: 98%
• Linear Formula: CH3OC6H4NCS

DETAILS

MP Biomedicals - 05203461

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247189

Packaging
5 g in glass bottle