3,5-Dimethoxyphenyl isothiocyanate

HCID 145422CAS 104968-58-3

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Basic information

Standard SMILES: COc1cc(N=C=S)cc(OC)c1
InChIKey: FKUHOOASBHTEQY-UHFFFAOYSA-N
Molecular formula: C9H9NO2S
Average molar mass: 195.24 g/mol
Monoisotopic mass: 195.03539953

Names & identifiers

Preferred name: 3,5-Dimethoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-3,5-dimethoxybenzene
English name: 3,5-Dimethoxyphenyl isothiocyanate
Molecular formula: C9H9NO2S
Molecular weight: 195.24

Names & synonyms

3,5-Dimethoxyphenyl isothiocyanate104968-58-3DTXSID40146895RefChem:91573DTXCID5069386FKUHOOASBHTEQY-UHFFFAOYSA-N1-Isothiocyanato-3,5-dimethoxybenzene3,5-dimethoxyphenylisothiocyanateMFCD000410773,5-dimethoxybenzenisothiocyanate1-isothiocyanato-3,5-dimethoxy-benzene3,5-Dimethoxy-1-isothiocyanatobenzene

Show more names

3,5-Dimethoxyphenyl Isthiocyanate3,5-Dimethoxyphenyl isothiocyate, 99%3,5-Dimethoxyphenyl isothiocyanate-97%Benzene, 1-isothiocyanato-3,5-dimethoxy-3,5-Dimethoxy-1-isothiocyanatobenzene, 5-Isothiocyanatoresorcinol dimethyl ether

Benzene, 1-isothiocyanato-3,5-dimethoxy- (9CI)SCHEMBL10210083,5 dimethoxyphenylisothiocyanate3,5-Dimethoxyphenyl IsthiocyanateEEA96858STR04868GEO-03791SBB013661

Database identifiers

CAS: 104968-58-3
PubChem CID: 145422
DTXSID: DTXSID40146895
EC Number: 641-281-5

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 50 °C · 50 °C
Boiling point: 130 °C · 130 °C
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
Flash point: 130 · 130-132°C/3mm
storage temp.: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
solubility: Chloroform
form: Solid
color: White to Light Yellow
Sensitive: Moisture Sensitive
BRN: 3258656 · 3258656
Stability: Moisture Sensitive
CAS DataBase Reference: 104968 · 104968-58-3(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 264 · P264-P280
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-43-22
Safety Statements: 26 · 26-27-38-36/37
RIDADR: 2811 · 2811
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.