4-Methoxy-alpha-toluenethiol (HCID 80407)

Names & identifiers

Preferred name: 4-Methoxy-alpha-toluenethiol
IUPAC: (4-methoxyphenyl)methanethiol
English name: 4-METHOXYBENZYL MERCAPTAN
Molecular formula: C8H10OS
Molecular weight: 154.23

Names & synonyms

4-Methoxy-alpha-toluenethiolBenzenemethanethiol, 4-methoxy-EINECS 228-393-6RefChem:524649228-393-66258-60-24-Methoxybenzyl mercaptan(4-Methoxyphenyl)methanethiol4-Methoxy Benzylmercaptanp-Methoxybenzylmercaptan4-Methoxybenzenemethanethiolp-Methoxybenzyl Mercaptan

Show more names

4-methoxy-α-toluenethiol4-Methoxy-α-toluenethiol4-Methoxy-α-toL4-METHOXYBENZYL MERCp-Methoxy-α-toluenethiolP-Methoxy-A-Toluenethiol

p-Methoxybenzylthiol4-Methoxy-|A-toluenethiolC8H10OSMFCD000048714-methoxybenzylmercaptanp-Methoxy-alpha-toluenethiol9FTY888ZTVp-Methoxy-.alpha.-toluenethiol

Database identifiers

CAS: 6258-60-2
PubChem CID: 80407
DTXSID: DTXSID80211617
ChEMBL: CHEMBL1224560
UNII: 9FTY888ZTV
EC Number: 228-393-6
Nikkaji: J211.483F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 10.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 87.3

Physicochemical properties

Boiling point: 90 · 90-95 °C/0.5 mmHg (lit.)
Density: 1.107 g/mL · 1.107 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.573(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol
form: Liquid
pka: 9.93 · 9.93±0.10(Predicted)
color: Clear colorless to light yellow
Odor: 1 % · at 1.00 % in propylene glycol. sulfurous slightly burnt floral balsamic anise seed
Odor Type: sulfurous
Water Solubility: Not miscible or difficult to mix in water.
Sensitive: Air Sensitive
BRN: 471686 · 471686
InChI: 1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChIKey: PTDVPWWJRCOIIO-UHFFFAOYSA-N
SMILES: COc1ccc(CS)cc1
LogP: 2.474 · 2.474 (est)
CAS DataBase Reference: 6258 · 6258-60-2(CAS DataBase Reference)
FDA UNII: 9 FTY888ZTV · 9FTY888ZTV
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 260 · P260-P280h-P305+P351+P338
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Safety Statements: 23 · 23-24/25
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
F: 10 · 10-13
HS Code: 29309099 · 29309099
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzenemethanethiol, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

F: 10-13
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
ridadr: UN 3334
hs_code: 29309099
Signal word: Danger
Symbol(GHS): GHS07
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P260-P280h-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methoxybenzyl mercaptan is used to synthesize many ω-mercapto amino acids with side-chain lengths ranging from 3-5 methylene units. It is used as an internal standard in the Quantitative determination of wine polyfunctional mercaptans at the level of nanogram per liter.