4-Iodophenylisothiocyanate

HCID 74938

Notes Reactions

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Basic information

CAS: 2059-76-9
Standard SMILES: S=C=Nc1ccc(I)cc1
InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N
Molecular formula: C7H4INS
Average molar mass: 261.08 g/mol
Monoisotopic mass: 260.91092

Names & identifiers

Preferred name: 4-Iodophenylisothiocyanate
IUPAC: 1-iodo-4-isothiocyanatobenzene
English name: 4-Iodophenyl isothiocyanate
Molecular formula: C7H4INS
Molecular weight: 261.08

Names & synonyms

2059-76-94-IodophenylisothiocyanateBENZENE, 1-IODO-4-ISOTHIOCYANATO-4-IpitcWDF6UL9NHMNSC-1292624-iodophenyl-isothiocyanateDTXSID70174601RefChem:524263DTXCID90970924-Iodophenyl isothiocyanate1-Iodo-4-isothiocyanatobenzene

Show more names

-IODOPHENYL ISOTHIOCYANATE4-Iodophenyl isothiocyate, 98%

1-iodo-4-isothiocyanato-benzeneMFCD00041091UNII-WDF6UL9NHMNSC 129262p-iodophenyl-isothiocya4-iodobenzenisothiocyanatep-iodophenyl-isothiocyanateSCHEMBL444707

Database identifiers

CAS: 2059-76-9
PubChem CID: 74938
DTXSID: DTXSID70174601
UNII: WDF6UL9NHM
EC Number: 627-278-1
Nikkaji: J1.605.667G

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 70 · 70-76 °C(lit.)
Boiling point: 299.5 · 299.5±23.0 °C(Predicted)
Density: 1.8 · 1.8000 (rough estimate)
refractive index: 1.673 · 1.6730 (estimate)
Water Solubility: 23.5 mg/L · 23.5mg/L(25 ºC)
Sensitive: Moisture Sensitive/Lachrymatory
BRN: 2412143 · 2412143
InChI: InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: SNLGBRZZFRSXHA-UHFFFAOYSA-N
SMILES: C1(I)=CC=C(N=C=S)C=C1
CAS DataBase Reference: 2059 · 2059-76-9(CAS DataBase Reference)
FDA UNII: 6 UL9NHM · WDF6UL9NHM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi,T,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (10.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.