4-Methoxyphenyl isothiocyanate (HCID 75293)

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Methoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-4-methoxybenzene
English name: 4-METHOXYPHENYL ISOTHIOCYANATE
Molecular formula: C8H7NOS
Molecular weight: 165.21

Names & synonyms

4-Methoxyphenyl isothiocyanate2284-20-04-MethoxyphenylisothiocyanateBenzene, 1-isothiocyanato-4-methoxy-NSC-77713HJ7V98MU87DTXSID001773874-PMPITCRefChem:524817DTXCID9099878218-921-31-Isothiocyanato-4-methoxybenzene

Show more names

AKOS BBS-00004436TIMTEC-BB SBB0065474-ISOTHIOCYANATOANISOLEp-anisyl isothiocyanatepara-anisyl isothiocyanate1-Isothiocyanato-4-methoxybenzPhenylisothiocyanate, 4-methoxy4-MethoxyphenylIsothiocyanate>

1-isothiocyanato-4-methoxy-benzenep-Methoxyphenyl isothiocyanateMFCD000116764-methoxybenzenisothiocyanateEINECS 218-921-3NSC 77713p-methoxyphenylisothiocyanateNCIOpen2_000741

Database identifiers

CAS: 2284-20-0
PubChem CID: 75293
DTXSID: DTXSID00177387
ChEMBL: CHEMBL4755299
UNII: HJ7V98MU87
EC Number: 218-921-3
Nikkaji: J213.163C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 53.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

LogP3.58

Physicochemical properties

Melting point: 18 °C · 18 °C(lit.)
Boiling point: 280 · 280-281 °C(lit.)
Density: 1.196 g/mL · 1.196 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.653(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
form: powder to lump to clear liquid
Specific Gravity: 1.196 · 1.196
color: White or Colorless to Yellow
Water Solubility: It hydrolyzes in water.
Sensitive: Moisture Sensitive
BRN: 606967 · 606967
InChI: 1S/C8H7NOS/c1-10-8-4-2-7(3-5-8)9-6-11/h2-5H,1H3
InChIKey: VRPQCVLBOZOYCG-UHFFFAOYSA-N
SMILES: COc1ccc(cc1)N=C=S
LogP: 3.58 · 3.580
CAS DataBase Reference: 2284 · 2284-20-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H317-H334
Precautionary statements: 261 · P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-42
Safety Statements: 26 · 26-27-28-36-45
RIDADR: 1760 · UN 1760 8/PG 2
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 Skin · Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information4-Methoxylphenyl isothiocyanate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)

Safety data

F: 10-19-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1760 8/PG 2
hs_code: 29309090
risk_code: 34-42
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_code: C
safety_code: 26-27-28-36-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314-H317-H334
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methoxyphenyl isothiocyanate has been used in the synthesis of 3-benzyl-2-(4-methoxyphenyl)-3H-[1,2,4]triazolo-[5,1-b]quinazolin-9-one and 2-{[4-amino-3-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-N-arylhydrazinecarbothioamides.