Basic information
- CAS
6320-01-0- Standard SMILES
Sc1cccc(Br)c1- InChIKey
HNGQQUDFJDROPY-UHFFFAOYSA-N- Molecular formula
- C6H5BrS
- Average molar mass
- 189.07 g/mol
- Monoisotopic mass
- 187.92953326
Names & identifiers
- Preferred name
- m-Bromobenzenethiol
- IUPAC
- 3-bromobenzenethiol
- English name
- 3-BROMOTHIOPHENOL
- Molecular formula
- C6H5BrS
- Molecular weight
- 189.07
Names & synonyms
m-BromobenzenethiolEINECS 228-664-9DTXSID90212559NSC 32017RefChem:800349DTXCID70135050228-664-93-Bromothiophenol6320-01-03-Bromobenzenethiol3-bromobenzene-1-thiol3-Bromo thiophenol
Show more names
Bromo Thiophenol3-Bromo Thiophenole3-Bromothiophenol97%3-Bromothiophenol 97%3-Bromothiophenol,95%
m-BromothiophenolBenzenethiol, 3-bromo-MFCD000096033-bromo-benzenethiolNSC320173-Bromothiophenol, 95%SCHEMBL48315NSC-32017
Database identifiers
- CAS
6320-01-0- PubChem CID
- 80597
- DTXSID
DTXSID90212559- EC Number
- 228-664-9
- Nikkaji
- J206.912A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
LogP2.48
Physicochemical properties
- Melting point
- 214 · 214-215 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 123 · 123-124 °C/40 mmHg (lit.)
- Density
- 1.832 g/mL · 1.832 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.634(lit.)
- Flash point
- 105 °C · 105 °C
- storage temp.
- Refrigerator
- pka
- 5.83 · 5.83±0.10(Predicted)
- form
- Crystalline Powder
- Specific Gravity
- 1.832 · 1.832
- color
- White to light beige
- Sensitive
- Stench
- BRN
- 1926242 · 1926242
- InChI
- 1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H
- InChIKey
- HNGQQUDFJDROPY-UHFFFAOYSA-N
- SMILES
- Sc1cccc(Br)c1
- CAS DataBase Reference
- 6320 · 6320-01-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 · 3-Bromothiophenol(6320-01-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- F
- 10 · 10-13-23
- Hazard Note
- Irritant/Stench
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29309070 · 29309070
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (10.6%)
Safety data
- F
- 10-13-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 2811
- hs_code
- 29309070
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant/Stench
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses3-Bromothiophenol has been used in the preparation of:3-lithium-O-lithiophenoxidebis[(diarylamino)styryl]benzene functionalized with sulfonium groups
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
143 records
Compound notes
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