p-Fluorotoluene-alpha-thiol

HCID 85171

Basic information

CAS
15894-04-9
Standard SMILES
Fc1ccc(CS)cc1
InChIKey
RKTRHMNWVZRZJQ-UHFFFAOYSA-N
Molecular formula
C7H7FS
Average molar mass
142.2 g/mol
Monoisotopic mass
142.02524956

Names & identifiers

Preferred name
p-Fluorotoluene-alpha-thiol
IUPAC
(4-fluorophenyl)methanethiol
English name
4-Fluorobenzyl mercaptan
Molecular formula
C7H7FS
Molecular weight
142.19

Names & synonyms

15894-04-94-Fluorobenzenemethanethiolp-Fluorotoluene-alpha-thiolEINECS 240-031-9DTXSID50166544RefChem:858077DTXCID3089035240-031-94-Fluorobenzyl mercaptan(4-Fluorophenyl)methanethiol4-fluorobenzylmercaptanBenzenemethanethiol, 4-fluoro-
Show more names
4-FLUOROBENZYL MERCA4-Fluorobenzylthiol98%4-fluoro-à-toluenethiol4-Fluorobenzylthiol 98%P-FLUOROBENZYL MERCAPTAN4-FluorobenzylMercaptan>
4-fluorobenzylthiolMFCD00040724(4-fluoro-phenyl)-methanethiolCHEMBL12245584-Fluoro benzyl mercaptan4-fluorophenylmethanethiol4-fluorobenzylmercaptanep-fluorobenzenemethanethiol

Database identifiers

CAS
15894-04-9
PubChem CID
85171
DTXSID
DTXSID50166544
ChEMBL
CHEMBL1224558
EC Number
240-031-9
Nikkaji
J219.889D

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
9

Physicochemical properties

Boiling point
72 · 72-74 °C/15 mmHg (lit.)
Density
1.157 g/mL · 1.157 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.545(lit.)
Flash point
170 °F · 170 °F
form
Liquid
pka
9.53 · 9.53±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.;There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (85.7%);Acute Tox. 4 (71.4%);Skin Irrit. 2 (85.7%);Eye Irrit. 2 (85.7%);Acute Tox. 4 (85.7%);STOT SE 3 (71.4%)

Safety data

PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
3
ridadr
1228
hs_code
2930909899
risk_code
20/21/22
Signal word
Warning

Chemistry & industry

Applications

Uses4-Fluorobenzyl mercaptan may be used in the synthesis of the degradation products of fluorapacin, namely bis(4-fluorobenzyl)disulfide and bis(4-fluorobenzyl)tetrasulfide.

General Description4-Fluorobenzyl mercaptan undergoes reaction with p-chloranil to afford mainly 2,5-dichloro-3,6-S-disubstituted benzoquinone and 2,6-dichloro-3,5-S-disubstituted benzoquinone.

Suppliers79 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

43 records

Compound notes

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