Basic information
- CAS
4001-73-4- Standard SMILES
NC(=O)c1ccccc1Br- InChIKey
NHNAEZDWNCRWRW-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO
- Average molar mass
- 200.03 g/mol
- Monoisotopic mass
- 198.96327591
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Bromobenzamide
- IUPAC
- 2-bromobenzamide
- English name
- 2-Bromobenzamide
- Molecular formula
- C7H6BrNO
- Molecular weight
- 200.03
Names & synonyms
2-Bromobenzamide4001-73-4o-BromobenzamideDTXSID50193077NSC-1007184VHS7LS88RefChem:85847DTXCID60115568223-650-9Benzamide, 2-bromo-Benzamide, o-bromo-bromobenzamide
Show more names
2-BROMOBENZAMIDE 98%2-Bromobenzamide,98%2-Bromobenzamide >2-Bromobenzamide, 97+%2-Bromobenzenecarboxamide
MFCD00007969EINECS 223-650-9AKOS000197212CS-00384462-bromo-benzamideSMR000459857Maybridge1_0058672-Bromobenzamide, 98%
Database identifiers
- CAS
4001-73-4- PubChem CID
- 77616
- DTXSID
DTXSID50193077- ChEMBL
CHEMBL1878709- UNII
- 84VHS7LS88
- EC Number
- 223-650-9
- Nikkaji
- J194E
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 138
Experimental & physicochemical properties
LogP0.73
Physicochemical properties
- Melting point
- 160 · 160-162 °C (lit.)
- Boiling point
- 158 · 158-161 °C(Press: 12 Torr)
- Density
- 1.5488 · 1.5488 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 15.36 · 15.36±0.50(Predicted)
- color
- Beige
- Water Solubility
- Slightly soluble in water.
- InChI
- 1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
- InChIKey
- NHNAEZDWNCRWRW-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccccc1Br
- CAS DataBase Reference
- 4001 · 4001-73-4(CAS DataBase Reference)
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 6 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29242990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- 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
Uses2-Bromobenzamide has been used in microwave assisted one-pot synthesis of substituted 3-(phenylmethylene)isoindolin-1-ones, palladium-catalyzed synthesis of phenanthridinones and in the synthesis of new water-soluble iminophosphorane ligand.
Uses2-Bromobenzamide has been used in:microwave assisted one-pot synthesis of substituted 3-(phenylmethylene)isoindolin-1-ones palladium-catalyzed synthesis of phenanthridinonessynthesis of new water-soluble iminophosphorane ligand
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
10 records
Compound notes
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