Basic information
- CAS
19614-16-5- Standard SMILES
CSc1ccccc1Br- InChIKey
ALAQDUSTXPEHMH-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
- 2-Bromothioanisole
- IUPAC
- 1-bromo-2-methylsulfanylbenzene
- English name
- 2-Bromothioanisole
- Molecular formula
- C7H7BrS
- Molecular weight
- 203.1
Names & synonyms
2-Bromothioanisole19614-16-5o-BromothioanisoleBenzene, 1-bromo-2-(methylthio)-EXS3LF9T6EDTXSID70173275RefChem:85911DTXCID4095766243-183-4(2-bromophenyl)(methyl)sulfane1-Bromo-2-(methylsulfanyl)benzene1-Bromo-2-(methylthio)benzene
Show more names
2-bromoanisulfideTIMTEC-BB SBB0065662-BROMOTHIOANISOLE 97%2-Bromothioanisole,99%2-Bromothioanisole >2-Bromothioanisole,>97%
1-bromo-2-methylsulfanylbenzene2-Bromophenyl methyl sulfideMFCD00000066o-Bromo(methylthio)benzene1-Bromo-2-methylsulfanyl-benzene2-bromo-thioanisole2-bromo thioanisole2-(METHYLTHIO)PHENYL BROMIDE
Database identifiers
- CAS
19614-16-5- PubChem CID
- 88166
- DTXSID
DTXSID70173275- UNII
- EXS3LF9T6E
- EC Number
- 243-183-4
- Nikkaji
- J225.235J
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
- 85
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- -24 °C · -24 °C (lit.)
- Boiling point
- 145 · 145-146 °C/27 mmHg (lit.)
- Density
- 1.522 g/mL · 1.522 g/mL at 25 °C (lit.)
- refractive index
- 1.632 · 1.632-1.634
- Flash point
- 110 °C · >110°C
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- Specific Gravity
- 1.522 · 1.522
- color
- Clear colorless to yellow
- BRN
- 2243716 · 2243716
- InChI
- InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
- InChIKey
- ALAQDUSTXPEHMH-UHFFFAOYSA-N
- SMILES
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3334
- hs_code
- 29309090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 37/39-26
- hazard_class
- IRRITANT, STENCH
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses2-Bromothioanisole has been used in the preparation of:thioether-methyleneborane (PhSCH2B (C6F5)2)21-dimesitylboryl-2-methylthio-benzene
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Related reactions
24 records
Compound notes
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