4-chloro-2-isothiocyanato-1-methylbenzene

• ChemBase ID: 85809
• Molecular Formular: C8H6ClNS
• Molecular Mass: 183.65794
• Monoisotopic Mass: 182.99094788
• SMILES: N(=C=S)c1cc(ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1N=C=S)Cl
• InChI: InChI=1S/C8H6ClNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
• InChIKey: VDBDGAPNWNWUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-isothiocyanato-1-methylbenzene
• IUPAC Traditional name: 4-chloro-2-isothiocyanato-1-methylbenzene
• Synonyms: 5-Chloro-o-tolyl isothiocyanate; 3-CHLORO-6-METHYLPHENYL ISOTHIOCYANATE; 5-Chloro-2-methylphenyl isothiocyanate; 4-Chloro-2-isothiocyanatotoluene; 5-Chloro-2-methylphenyl isothiocyanate; 5-氯-2-甲基苯基硫代异氰酸酯; 5-氯-2-甲基异硫氰酸苯酯

Database IDs

• CAS Number: 19241-36-2
• EC Number: 000-000-0
• MDL Number: MFCD00046801
• Beilstein Number: 2717659
• PubChem SID: 24871068; 162072925
• PubChem CID: 29519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.112536
• LogD (pH = 7.4): 4.112537
• Log P: 4.112537
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.648008 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-272 °C(lit.); 268-272°C; 268-272°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.248; 1.248 g/mL at 25 °C(lit.)
• Refractive Index: 1.6460; n20/D 1.646(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Corrosive/Lachrymatory
• RTECS: NX8476000
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CH3)NCS

DETAILS

MP Biomedicals - 05209999

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 474940

Packaging
5 mL in glass bottle