4-Methylbenzyl mercaptan
Basic information
- CAS
4498-99-1- Standard SMILES
Cc1ccc(CS)cc1- InChIKey
AGFYZLVFPSGUIX-UHFFFAOYSA-N- Molecular formula
- C8H10S
- Average molar mass
- 138.23 g/mol
- Monoisotopic mass
- 138.05032132
Names & identifiers
- Preferred name
- 4-Methylbenzyl mercaptan
- IUPAC
- (4-methylphenyl)methanethiol
- English name
- 4-Methylbenzyl mercaptan
- Molecular formula
- C8H10S
- Molecular weight
- 138.23
Names & synonyms
4-Methylbenzyl Mercaptan4498-99-1p-Xylene-alpha-thiolDTXSID30196349RefChem:1071154DTXCID90118840224-796-6(4-Methylphenyl)methanethiol4-Methylbenzylmercaptanp-tolylmethanethiolalpha-Mercapto-p-xylene4-Methylbenzenemethanethiol
Show more names
p-Xylol-a-thiolP-XYLYL MERCAPTAN4-METHYLBENZYLTHIOLa-Mercapto-p-xyleneα-Mercapto-p-xylenep-Toluenemethanethiol4-MERCAPTOMETHYLTOLUENEp-Tolylmethyl mercaptan
MFCD00039652Benzenemethanethiol, 4-methyl-EINECS 224-796-6SCHEMBL385561CHEMBL1224559NSC-79870AKOS000169635PD182273
Database identifiers
- CAS
4498-99-1- PubChem CID
- 78252
- DTXSID
DTXSID30196349- ChEMBL
CHEMBL1224559- UNII
- YRF4LCH7A3
- EC Number
- 224-796-6
- Nikkaji
- J150.899G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 72.6
Physicochemical properties
- Melting point
- 76 ℃ · 76℃
- Boiling point
- 116 · 116-118°C 35mm
- Density
- 1 · 1,023 g/cm3
- refractive index
- 1.563 · 1.5630
- Flash point
- 116 · 116-118°C/35mm
- solubility
- Sparingly Soluble.
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 1.0231 · 1.0231.02
- Sensitive
- Air Sensitive
- BRN
- 2411317 · 2411317
- CAS DataBase Reference
- 4498 · 4498-99-1(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302+H312+H332-H315-H319-H302-H331-H335
- Precautionary statements
- 280 a-P304+P340-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 · P280a-P304+P340-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- UN2810
- hs_code
- 2930909899
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H227-H302+H312+H332-H315-H319-H302-H331-H335
- Precautionary statements
- P280a-P304+P340-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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