4-Methoxy-alpha-toluenethiol
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Basic information
- CAS
6258-60-2- Standard SMILES
COc1ccc(CS)cc1- InChIKey
PTDVPWWJRCOIIO-UHFFFAOYSA-N- Molecular formula
- C8H10OS
- Average molar mass
- 154.23 g/mol
- Monoisotopic mass
- 154.04523594
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 propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 10.2 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
131 records
Compound notes
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