CAS 13616-82-5 2,4-Dimethylbenzenethiol (HCID 83617)

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Basic information

CAS: 13616-82-5
Standard SMILES: Cc1ccc(S)c(C)c1
InChIKey: AMNLXDDJGGTIPL-UHFFFAOYSA-N
Molecular formula: C8H10S
Average molar mass: 138.23 g/mol
Monoisotopic mass: 138.05032132

Names & identifiers

Preferred name: 2,4-Dimethylbenzenethiol
IUPAC: 2,4-dimethylbenzenethiol
English name: 2,4-Dimethylbenzenethiol
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

2,4-Dimethylbenzenethiol2,4-XylenethiolBenzenethiol, 2,4-dimethyl-WUI5ZA7FV3EINECS 237-100-0UNII-WUI5ZA7FV3NSC 202925NSC-202925DTXSID5065560RefChem:825262,4-Xylenethiol (8CI)DTXCID0034358

Show more names

THIOXYLENOLM-XYLENE-4-THIOL2,4-Dimethylbenzenet2,4-DIMETHYTHIOPHENOL2,4-DIMETHLBENZENETHIOL2,4 – DIMETHYLTHIOPHEOL

AMNLXDDJGGTIPL-UHFFFAOYSA-N13616-82-52,4-Dimethylthiophenol2,4-Thioxylenol2,4-Dimethyl thiophenol2,4-dimethylbenzene-1-thiolMFCD000100194-Mercapto-m-xylene

Database identifiers

CAS: 13616-82-5
PubChem CID: 83617
DTXSID: DTXSID5065560
UNII: WUI5ZA7FV3
EC Number: 237-100-0
Nikkaji: J155.601K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 90.6

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: -30 °C · -30°C (estimate)
Boiling point: 207 · 207-208 °C (lit.)
Density: 1.022 g/mL · 1.022 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.569(lit.)
Flash point: 137 °F · 137 °F
storage temp.: 2 · 2-8°C(protect from light)
solubility: soluble in Chloroform, Ethyl Acetate, Methanol
form: clear liquid
pka: 7.02 · 7.02±0.48(Predicted)
color: Colorless to Light yellow
Specific Gravity: 1.022 · 1.022
Sensitive: Stench
InChI: 1S/C8H10S/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (91.4%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 22-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22608

Hazard Classes and CategoriesFlam. Liq. 3 (91.4%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36/37/39-37/39-36-7/9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenethiol, 2,4-dimethyl-: INACTIVE

Applications

UsesChemical intermediate, peptizer for natural and SBR rubbers.

General DescriptionThe sum frequency generation (SFG) spectra for the C-H stretching vibrations of the methyl group in 2,4-dimethylbenzenethiol (test molecule) was studied.