CAS 35967-24-9 3,4,5-Trimethoxyphenyl isothiocyanate (HCID 118900)

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Basic information

CAS: 35967-24-9
Standard SMILES: COc1cc(N=C=S)cc(OC)c1OC
InChIKey: AFWKAIYTSPWWCA-UHFFFAOYSA-N
Molecular formula: C10H11NO3S
Average molar mass: 225.27 g/mol
Monoisotopic mass: 225.04596421

Names & identifiers

Preferred name: 3,4,5-Trimethoxyphenyl isothiocyanate
IUPAC: 5-isothiocyanato-1,2,3-trimethoxybenzene
English name: 3,4,5-Trimethoxyphenyl isothiocyanate
Molecular formula: C10H11NO3S
Molecular weight: 225.26

Names & synonyms

3,4,5-Trimethoxyphenyl isothiocyanate35967-24-95-Isothiocyanato-1,2,3-trimethoxybenzeneBenzene, 5-isothiocyanato-1,2,3-trimethoxy-7A2333C6KUEINECS 252-820-5DTXSID90189515RefChem:485778DTXCID50112006252-820-53,4,5-trimethoxyphenylisothiocyanateMFCD00041076

Show more names

3,4,5-Trimethoxyphenyl isothiocyate, 99%3,4,5-TRIMETHOXYPHENYL ISOTHIOCYANATE, 9 8%2-(3,4-dimethoxyphenyl)-2-methoxyacetonitrile

3,4,5-trimethoxybenzenisothiocyanateSCHEMBL457065UNII-7A2333C6KUALBB-0089183,4,5 trimethoxyphenylisothiocyanateGEO-03398SBB012824STK501314

Database identifiers

CAS: 35967-24-9
PubChem CID: 118900
DTXSID: DTXSID90189515
UNII: 7A2333C6KU
EC Number: 252-820-5
Nikkaji: J319.597J

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 62 · 62-65 °C(lit.)
Boiling point: 350.2 · 350.2±42.0 °C(Predicted)
Density: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Sensitive: Moisture Sensitive
BRN: 2736554 · 2736554
InChI: 1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
InChIKey: AFWKAIYTSPWWCA-UHFFFAOYSA-N
SMILES: COc1cc(cc(OC)c1OC)N=C=S
CAS DataBase Reference: 35967 · 35967-24-9(CAS DataBase Reference)
FDA UNII: 7 A2333C6KU · 7A2333C6KU
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07,GHS08,GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H318-H331-H302-H312-H315-H319-H332-H334-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29309090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08,GHS05,GHS06
hazard_code: Xn
safety_code: 22-26-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H318-H331-H302-H312-H315-H319-H332-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3