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
Show more names
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
- Formal charge
- 0
- Complexity
- 77
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)
- Specific Gravity
- 1.157 · 1.157
- color
- Colorless to pale yellow
- Sensitive
- Stench
- BRN
- 2242520 · 2242520
- InChI
- 1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
- InChIKey
- RKTRHMNWVZRZJQ-UHFFFAOYSA-N
- SMILES
- Fc1ccc(CS)cc1
- CAS DataBase Reference
- 15894 · 15894-04-9(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302+H332-H315-H319-H302-H312-H331-H335
- Precautionary statements
- 210 e-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501 · P210e-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- T
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 23 · 23-27-36/39
- RIDADR
- 1228 · 1228
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic/Stench
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
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
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
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- T
- hazard_note
- Toxic/Stench
- safety_code
- 23-27-36/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H227-H302+H332-H315-H319-H302-H312-H331-H335
- Precautionary statements
- P210e-P305+P351+P338-P405-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501
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
Related reactions
Compound notes
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