1-(isothiocyanatomethyl)-4-methylbenzene

• ChemBase ID: 51991
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C(c1ccc(cc1)C)N=C=S
• Canonical SMILES: S=C=NCc1ccc(cc1)C
• InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
• InChIKey: OAXIUBJXQISJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-4-methylbenzene
• Synonyms: 4-Methylbenzyl isothiocyanate; 4-Methylbenzyl isothiocyanate; 1-(isothiocyanatomethyl)-4-methylbenzene; 4-甲基苄基硫代异氰酸酯

Database IDs

• CAS Number: 3694-46-0
• EC Number: 000-000-0
• MDL Number: MFCD00041118
• Beilstein Number: 2082478
• PubChem SID: 162056754
• PubChem CID: 19409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3075445
• LogD (pH = 7.4): 3.3075445
• Log P: 3.3075445
• Molar Refractivity: 50.9829 cm^3
• Polarizability: 19.694677 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97°C/1mm; 97°C/1mm
• Density: 1.08; 1.080
• Refractive Index: 1.5890

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• RTECS: NX8860000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: 96%; 99%