1-chloro-4-isothiocyanatobenzene

• ChemBase ID: 86981
• Molecular Formular: C7H4ClNS
• Molecular Mass: 169.63136
• Monoisotopic Mass: 168.97529781
• SMILES: N(=C=S)c1ccc(cc1)Cl
• Canonical SMILES: S=C=Nc1ccc(cc1)Cl
• InChI: InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: MZZVFXMTZTVUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-chloro-4-isothiocyanatobenzene
• Synonyms: 4-Chlorophenyl isothiocyanate; 4-(Isothiocyanato)chlorobenzene; 4-Chlorophenyl isothiocyanate; 1-chloro-4-isothiocyanatobenzene; 4-氯苯基异硫氰酸酯; 4-氯苯基硫代异氰酸酯

Database IDs

• CAS Number: 2131-55-7
• EC Number: 218-358-3
• MDL Number: MFCD00004810
• Beilstein Number: 471610
• PubChem SID: 24855449; 162074097; 24855328
• PubChem CID: 16480

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5991144
• LogD (pH = 7.4): 3.5991156
• Log P: 3.5991156
• Molar Refractivity: 47.9257 cm^3
• Polarizability: 17.882078 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C; 42-44 °C(lit.); 42-44°C; 43-45 °C; 43-46°C
• Boiling Point: 135-136 °C/24 mmHg(lit.); 135-136°C; 135-136°C/24mm
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Hydrophobicity(logP): 4.186

Safety Information

• Storage Warning: Corrosive/Toxic/Moisture Sensitive/Store under inert gas; Moisture Sensitive
• RTECS: NX8473000
• European Hazard Symbols: Corrosive (C); Toxic (T); X
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 23/24/25-36/37/38-42/43
• Safety Statements: 22-26-36/37-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H317-H319-H331-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 95%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H4NCS

DETAILS

Sigma Aldrich - 253782

Packaging
5 g in glass bottle