Basic information
- Standard SMILES
CSc1ccc(Br)cc1- InChIKey
YEUYZNNBXLMFCW-UHFFFAOYSA-N- Molecular formula
- C7H7BrS
- Average molar mass
- 203.1 g/mol
- Monoisotopic mass
- 201.94518332
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Bromothioanisole
- IUPAC
- 1-bromo-4-methylsulfanylbenzene
- English name
- 4-Bromothioanisole
- Molecular formula
- C7H7BrS
- Molecular weight
- 203.1
Names & synonyms
4-Bromothioanisole104-95-0Benzene, 1-bromo-4-(methylthio)-p-BromothioanisoleDTXSID90146209RefChem:520583DTXCID3068700203-255-81-Bromo-4-(methylthio)benzenep-Bromophenyl methyl sulfide4-Bromophenyl methyl sulfide1-Bromo-4-(methylsulfanyl)benzene
Show more names
4-Bromo4-Brom-thioanisolP-BROMO THIOANISOLE4-bromofennel sulfide4-BROMOTHIOANISOLE 98%
(4-bromophenyl)(methyl)sulfane1-bromo-4-methylsulfanylbenzeneMethyl 4-bromophenylsulfideMFCD00000102Sulfide, p-bromophenyl methylNSC 73383p-Bromo(methylthio)benzene4-(METHYLTHIO)BROMOBENZENE
Database identifiers
- CAS
104-95-0- PubChem CID
- 66037
- DTXSID
DTXSID90146209- EC Number
- 203-255-8
- Nikkaji
- J31.962G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.78
Physicochemical properties
- Melting point
- 38 · 38-40 °C(lit.)
- Boiling point
- 128 · 128-130 °C10 mm Hg(lit.)
- Density
- 1.5027 · 1.5027 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Low Melting Crystalline Mass, Crystals, Crystalline Powder or Chunks
- Specific Gravity
- 1.07 · 1.07
- color
- White to beige
- Sensitive
- Stench
- BRN
- 1906693 · 1906693
- InChI
- InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
- InChIKey
- YEUYZNNBXLMFCW-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(SC)C=C1
- CAS DataBase Reference
- 104 · 104-95-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-bromo-4-(methylthio)-(104-95-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 37 · 37/39-26
- RIDADR
- 3335 · UN 3335
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Stench
- HazardClass
- IRRITANT, STENCH
- HS Code
- 29093090 · 29093090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (81.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27220
Hazard Classes and CategoriesAcute Tox. 4 (81.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 3335
- hs_code
- 29093090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Stench
- safety_code
- 37/39-26
- hazard_class
- IRRITANT, STENCH
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Applications
Uses4-Bromothioanisole is a urinary metabolites of bromobenzene in rats.
Uses4-Bromothioanisole was used in the synthesis of:4′-nitro-4-mercaptobiphenyl4′-iodo-4-mercaptobiphenyl3′-nitro-4-mercaptobiphenyl3′-iodo-4-mercaptiobiphenyl(S)-(–)-p-bromophenyl methyl sulfoxide
General Description4-Bromothioanisole undergoes Heck olefination reaction with styrenes to yield stilbenes.
Upstream & downstream products
Downstream products
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Related reactions
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