4-Chlorobenzyl mercaptan
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Basic information
- CAS
6258-66-8- Standard SMILES
SCc1ccc(Cl)cc1- InChIKey
GKQXPTHQTXCXEV-UHFFFAOYSA-N- Molecular formula
- C7H7ClS
- Average molar mass
- 158.65 g/mol
- Monoisotopic mass
- 157.9956989
Names & identifiers
- Preferred name
- 4-Chlorobenzyl mercaptan
- IUPAC
- (4-chlorophenyl)methanethiol
- English name
- 4-Chlorobenzyl mercaptan
- Molecular formula
- C7H7ClS
- Molecular weight
- 158.65
Names & synonyms
6258-66-84-Chlorobenzyl mercaptanp-Chlorotoluene-alpha-thiolDTXSID00211619RefChem:1070534DTXCID80134110228-395-74-Chlorobenzenemethanethiol(4-Chlorophenyl)methanethiol4-ChlorobenzylmercaptanBenzenemethanethiol, 4-chloro-p-Chlorobenzyl mercaptan
Show more names
4-CHLOROBENZYL MERCAp-Chloro-toluenethiolP-CHLORO-A-TOLUENETHIOL4-chloro-à-toluenethiol4-Chloro-a-toluenethiol4-Chlorobenzyl thioalcoholP-CHLOROPHENYLMETHANETHIOL
C7H7ClSMFCD00004870CHEMBL12245554-Chloro benzyl mercaptan4-chlorophenylmethanethiol4-chlorobenzyl thiolp-chlorobenzylmercaptan4-chloro-benzylmercaptan
Database identifiers
- CAS
6258-66-8- PubChem CID
- 80409
- DTXSID
DTXSID00211619- ChEMBL
CHEMBL1224555- EC Number
- 228-395-7
- Nikkaji
- J150.750H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Physicochemical properties
- Melting point
- 19 · 19-20 °C(lit.)
- Boiling point
- 125 °C · 125°C 35mm
- Density
- 1.202 g/mL · 1.202 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5893(lit.)
- Flash point
- 170 °F · 170 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 9.32 · 9.32±0.10(Predicted)
- form
- powder to lump to clear liquid
- color
- White or Colorless to Light yellow
- Sensitive
- Stench
- BRN
- 606496 · 606496
- InChI
- 1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
- InChIKey
- GKQXPTHQTXCXEV-UHFFFAOYSA-N
- SMILES
- SCc1ccc(Cl)cc1
- CAS DataBase Reference
- 6258 · 6258-66-8(CAS DataBase Reference)
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN2810
- hs_code
- 29309090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant/Stench
- safety_code
- 26-36/37/39-37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses4-CHLOROBENZYL MERCAPTAN is an intermediate of thioconazole.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
88 records
Compound notes
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