CAS 25550-52-1 3,5-Dimethylbenzenethiol (HCID 117548)

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Basic information

CAS: 25550-52-1
Standard SMILES: Cc1cc(C)cc(S)c1
InChIKey: CESBAYSBPMVAEI-UHFFFAOYSA-N
Molecular formula: C8H10S
Average molar mass: 138.23 g/mol
Monoisotopic mass: 138.05032132

Names & identifiers

Preferred name: 3,5-Dimethylbenzenethiol
IUPAC: 3,5-dimethylbenzenethiol
English name: 2,4-DIMETHYLTHIOPHENOL
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

38360-81-53,5-DimethylbenzenethiolBenzenethiol, 3,5-dimethyl-3,5-XylenethiolU18S77737QDTXSID3068093RefChem:1065936DTXCID5039482253-901-83,5-Dimethylthiophenol3,5-dimethylbenzene-1-thiolMFCD00040226

Show more names

XylenethiolTHIOXYLENOLThioxylenol M-XYLENE-4-THIOLDimethylthiophenol4-MERCAPTO-M-XYLENEDimethylbenzenethioldimethyl-benzenethioPARA-XYLENE-ALPHA-THIOLxylenethiol, mixed isomers

m-Xylene-5-thiol5-Mercapto-m-xyleneUNII-U18S77737QEINECS 253-901-83,5dimethylthiophenol3,5-Dimethylbenzenethio3,5-dimethyl-thiophenolUNII-FF8DL45MWR

Database identifiers

CAS: 25550-52-1、38360-81-5
PubChem CID: 117548
DTXSID: DTXSID3068093
UNII: U18S77737Q
EC Number: 253-901-8
Nikkaji: J155.605C

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 80.6

Physicochemical properties

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
CAS DataBase Reference: 25550 · 25550-52-1(CAS DataBase Reference)
FDA 21 CFR: 177.26 · 177.2600
FDA UNII: 8 DL45MWR · FF8DL45MWR
EPA Substance Registry System: Benzenethiol, dimethyl- (25550-52-1)
Symbol(GHS): 5 · GHS05,GHS09
Signal word: Danger
Hazard statements: 318 · H318-H400
Precautionary statements: 280 · P280-P305+P351+P338-P310-P273-P391-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H302 (95.9%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.