CAS 6590-93-8 3,5-Dichlorophenyl isothiocyanate (HCID 138776)

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Basic information

CAS: 6590-93-8
Standard SMILES: S=C=Nc1cc(Cl)cc(Cl)c1
InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NS
Average molar mass: 204.08 g/mol
Monoisotopic mass: 202.93632546

Names & identifiers

Preferred name: 3,5-Dichlorophenyl isothiocyanate
IUPAC: 1,3-dichloro-5-isothiocyanatobenzene
English name: 3,5-Dichlorophenyl isothiocyanate
Molecular formula: C7H3Cl2NS
Molecular weight: 204.08

Names & synonyms

3,5-Dichlorophenyl isothiocyanate6590-93-8DTXSID50216114RefChem:91490DTXCID50138605625-608-9JLEMKZDHFGCHLO-UHFFFAOYSA-N1,3-Dichloro-5-isothiocyanatobenzeneMFCD000410721,3-Dichloro-5-isothiocyanato-benzeneBenzene, 1,3-dichloro-5-isothiocyanato-3,5-DICHLOROPHENylisoTHIOCYANATE

Show more names

3,5-dichlorobenzyl isothiocyanate3,5-Dichlorophenyl isothiocyate, 98%3,5-Dichlorophenyl isothiocyanate, 98+%

Benzene,1,3-dichloro-5-isothiocyanato-SCHEMBL14572253,5-dichlorobenzenisothiocyanate3,5-dichloroisothiocyanatoben3,5-dichloroisothiocyanatobenzeneGAA59093SBB093234AKOS005198762

Database identifiers

CAS: 6590-93-8
PubChem CID: 138776
DTXSID: DTXSID50216114
EC Number: 625-608-9

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 47 · 47-50 °C(lit.)
Boiling point: 274 °C · 274 °C(lit.)
Density: 1.5271 · 1.5271 (rough estimate)
refractive index: 1.63 · 1.6300 (estimate)
Flash point: 230 °F · >230 °F
Sensitive: Moisture Sensitive
BRN: 879282 · 879282
CAS DataBase Reference: 6590 · 6590-93-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H314-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 22 · 22-26-36/37/39-45

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: 2928
hs_code: 2930909899
risk_code: 34
Signal word: Warning
Symbol(GHS): GHS05,GHS06
hazard_code: C
safety_code: 22-26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H302-H312-H314-H318-H331
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a