CAS 696-63-9 4-Methoxybenzenethiol (HCID 12765)

Names & identifiers

Preferred name: 4-Methoxybenzenethiol
IUPAC: 4-methoxybenzenethiol
English name: 4-METHOXYBENZENETHIOL
Molecular formula: C7H8OS
Molecular weight: 140.2

Names & synonyms

4-Methoxybenzenethiol4-MethoxythiophenolBenzenethiol, 4-methoxy-p-Methoxybenzenethiol4-methoxybenzene-1-thiol4-MercaptoanisoleBENZENETHIOL, p-METHOXY-p-methoxythiophenolpara-MethoxybenzenethiolNSC 100727EINECS 211-799-24-methoxyphenylthiol

Show more names

2-Mercaptoanisolpara-thioguaiacol4-METHOXYBENZENETHIOp-methoxy-benzenethio

p-Methoxy thiophenolBRN 144691068N68LMU0GP-MERCAPTOANISOLEP-METHOXYPHENYLTHIOLNSC-100727UNII-68N68LMU0GMETHOXYBENZENETHIOL, 4-

Database identifiers

CAS: 696-63-9
PubChem CID: 12765
DTXSID: DTXSID60219873
ChEMBL: CHEMBL119636
UNII: 68N68LMU0G
EC Number: 211-799-2
Nikkaji: J54.510D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 10.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 291.7 · 291.7-295.8 °C (decomp)
Boiling point: 100 · 100-103 °C/13 mmHg (lit.)
Density: 1.14 g/mL · 1.14 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5831(lit.)
Flash point: 205 °F · 205 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Not miscible or difficult to mix.
pka: 6.76 · 6.76±0.10(Predicted)
form: Liquid
Specific Gravity: 1.14 · 1.140
color: Clear colorless to light yellow
Sensitive: Stench
BRN: 1446910 · 1446910
InChI: 1S/C7H8OS/c1-8-6-2-4-7(9)5-3-6/h2-5,9H,1H3
InChIKey: NIFAOMSJMGEFTQ-UHFFFAOYSA-N
SMILES: COc1ccc(S)cc1
LogP: 2.32 · 2.320 (est)
CAS DataBase Reference: 696 · 696-63-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 68 N68LMU0G · 68N68LMU0G
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37-37/39
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 1800000 · DC1800000
F: 10 · 10-13-23
Hazard Note: Harmful/Stench
HazardClass: IRRITANT, STENCH
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (98.2%): 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

Safety data

F: 10-13-23
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: DC1800000
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Stench
safety_code: 26-36/37-37/39
hazard_class: IRRITANT, STENCH
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-Methoxythiophenol is used in preparing samples for self-assembled monolayers (SAMs) characterization and to study SAMs effect on both n- and p-channel organic thin film transistors. It is also used in cesium fluoride-Celite catalyzed preparation of thioethers and thioesters.