1,2-Dichloro-4-isothiocyanatobenzene

HCID 23065

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Basic information

CAS: 6590-94-9
Standard SMILES: S=C=Nc1ccc(Cl)c(Cl)c1
InChIKey: OSBIEFWIIINTNJ-UHFFFAOYSA-N
Molecular formula: C7H3Cl2NS
Average molar mass: 204.08 g/mol
Monoisotopic mass: 202.93632546

Names & identifiers

Preferred name: 1,2-Dichloro-4-isothiocyanatobenzene
IUPAC: 1,2-dichloro-4-isothiocyanatobenzene
English name: 3,4-Dichlorophenyl isothiocyanate
Molecular formula: C7H3Cl2NS
Molecular weight: 204.08

Names & synonyms

3,4-Dichlorophenyl isothiocyanate6590-94-91,2-Dichloro-4-isothiocyanatobenzeneBenzene, 1,2-dichloro-4-isothiocyanato-BRN 0511101EINECS 229-526-0NSC 220236ISOTHIOCYANIC ACID, 3,4-DICHLOROPHENYL ESTERDTXSID102161154-12-00-01271 (Beilstein Handbook Reference)RefChem:411593DTXCID10138606

Show more names

AKOS 902543,4-Dichlorophenyl isothiocyate, 99%isothiocyanicacid,3,4-dichlorophenylester

Benzene, 1,2-dichloro-4-isothiocyanato-(9CI)229-526-0MFCD000378281,2-dichloro-4-isothiocyanato-benzeneNSC-2202363,4-Dichloro-1-isothiocyanatobenzeneNSC220236AKOS000279631

Database identifiers

CAS: 6590-94-9
PubChem CID: 23065
DTXSID: DTXSID10216115
UNII: L58BMT3A78
EC Number: 229-526-0
Nikkaji: J76.395K

Properties

Computed structural properties

XLogP: 4.8
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: 178 °C · 178 °C
Boiling point: 134 · 134-136 °C7 mm Hg(lit.)
Density: 1.422 g/mL · 1.422 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.68(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
color: Colorless to Light orange to Yellow
Specific Gravity: 1.422 · 1.422
Sensitive: Moisture Sensitive
BRN: 511101 · 511101
CAS DataBase Reference: 6590 · 6590-94-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 58 BMT3A78 · L58BMT3A78
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H302-H312-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 23 · 23-26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 3
WGK Germany: 3 · 3
RTECS: 8490000 · NX8490000
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, 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 (12.8%)

Safety data

wgk: 3
rtecs: NX8490000
ridadr: UN 3265 8/PG 3
hs_code: 29309090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
safety_code: 23-26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard statements: H314-H302-H312-H318-H331
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310