CAS 6590-96-1 2,4-Dichloro-1-isothiocyanatobenzene (HCID 81066)

Names & identifiers

Preferred name: 2,4-Dichloro-1-isothiocyanatobenzene
IUPAC: 2,4-dichloro-1-isothiocyanatobenzene
English name: 2,4-DICHLOROPHENYL ISOTHIOCYANATE
Molecular formula: C7H3Cl2NS
Molecular weight: 204.08

Names & synonyms

2,4-Dichlorophenyl isothiocyanate6590-96-12,4-Dichloro-1-isothiocyanatobenzeneDTXSID30216117EINECS 229-527-6RefChem:443254DTXCID30138608229-527-62,4-DichlorophenylisothiocyanateMFCD00037827Benzene, 2,4-dichloro-1-isothiocyanato-2,4-Dichloro-1-isothiocyanato-benzene

Show more names

2,4-Dichlorophenyl isothiocyate, 98%2,4-Dichlorophenyl isothiocyanate 95%2,4-Dichlorophenyl isothiocyanate 95%2,4-Dichlorophenyl isothiocyanate-97%2,4-Dichlorophenyl isothiocyanate,95%Isothiocyanic Acid 2,4-Dichlorophenyl Ester

SCHEMBL1021797AKOS0026802342,4-Dichlorophenyl isothiocyanate, 95%D49122,4-dichlorobenzenisothiocyanateFT-0762152MRT5Y7B5A6af-100

Database identifiers

CAS: 6590-96-1
PubChem CID: 81066
DTXSID: DTXSID30216117
UNII: MRT5Y7B5A6
EC Number: 229-527-6
Nikkaji: J225.208B

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: 179

Physicochemical properties

Melting point: 36 · 36-40 °C(lit.)
Boiling point: 260 °C · 260 °C(lit.)
Density: 1.41 g/mL · 1.41 g/mL at 25 °C(lit.)
refractive index: 1.675 · 1.6750 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: Crystalline Solid
Specific Gravity: 1.41 · 1.410
color: White
Sensitive: Moisture Sensitive
BRN: 777072 · 777072
InChI: 1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N
SMILES: Clc1ccc(N=C=S)c(Cl)c1
CAS DataBase Reference: 6590 · 6590-96-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS08,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H317-H334-H302-H312-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-42-20/21/22
Safety Statements: 22 · 22-26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 3
WGK Germany: 3 · 3
F: 10 · 10-19-21
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Resp · Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.9%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 3
hs_code: 29309090
risk_code: 34-42-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS08,GHS06
hazard_code: C
safety_code: 22-26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314-H317-H334-H302-H312-H318-H331
Hazard Classifications: Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310