1-chloro-2-isothiocyanatobenzene

• ChemBase ID: 85775
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: N(=C=S)c1ccccc1Cl
• Canonical SMILES: S=C=Nc1ccccc1Cl
• InChI: InChI=1S/C7H4ClNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
• InChIKey: DASSPOJBUMBXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-chloro-2-isothiocyanatobenzene
• Synonyms: 2-Chlorophenyl isothiocyanate; 1-Chloro-2-isothiocyanatobenzene; 2-Chlorophenyl isothiocyanate; 2-氯苯基 硫代异氰酸酯; 2-氯苯基异硫氰酸酯

Database IDs

• CAS Number: 2740-81-0
• EC Number: 000-000-0
• MDL Number: MFCD00004801
• Beilstein Number: 2081473
• PubChem SID: 24855327; 162072891
• PubChem CID: 123171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5991154
• LogD (pH = 7.4): 3.5991156
• Log P: 3.5991156
• Molar Refractivity: 47.9257 cm^3
• Polarizability: 17.907028 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260-262 °C(lit.); 260-262°C; 260-262°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.287; 1.29; 1.299 g/mL at 25 °C(lit.)
• Refractive Index: 1.6608; n20/D 1.6608(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; Toxic/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38
• Safety Statements: 26-27-28-36/37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H4NCS