Basic information
- Standard SMILES
NC(=O)c1ccc(Br)cc1- InChIKey
ZRWNRAJCPNLYAK-UHFFFAOYSA-N- Molecular formula
- C7H6BrNO
- Average molar mass
- 200.03 g/mol
- Monoisotopic mass
- 198.96327591
Names & identifiers
- Preferred name
- 4-Bromobenzamide
- IUPAC
- 4-bromobenzamide
- English name
- 4-Bromobenzamide
- Molecular formula
- C7H6BrNO
- Molecular weight
- 200.03
Names & synonyms
4-BromobenzamideBenzamide, 4-bromo-p-BromobenzamideBenzamide, p-bromo-p-Bromobenzoic acid amideEINECS 211-817-9NSC 404792BRN 1859981DTXSID902200984-09-00-01023 (Beilstein Handbook Reference)RefChem:98177Benzamide, 4-bromo-(9CI)
Show more names
p-bromo-benzamid4-Bromobenzamide >4-Bromobenzamide,97%4-Bromobenzamide 97%p-bromobenzoicacidamide4-BroMobenzaMide, 97% 10GR
DTXCID90142589211-817-9698-67-94-Bromo-benzamideMFCD000079914-Bromobenzamide, 97%CHEMBL339059Q5Y2274MYS
Database identifiers
- CAS
698-67-9- PubChem CID
- 69683
- DTXSID
DTXSID90220098- ChEMBL
CHEMBL339059- UNII
- Q5Y2274MYS
- EC Number
- 211-817-9
- Nikkaji
- J87F
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 130
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP1.75
Physicochemical properties
- Melting point
- 190 · 190-193 °C(lit.)
- Boiling point
- 309.9 · 309.9±25.0 °C(Predicted)
- Density
- 1.5488 · 1.5488 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 15.71 · 15.71±0.50(Predicted)
- form
- Fine Crystalline Powder
- color
- White
- λmax
- 242 nm · 242nm(H2SO4 aq.)(lit.)
- InChI
- 1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
- InChIKey
- ZRWNRAJCPNLYAK-UHFFFAOYSA-N
- SMILES
- NC(=O)c1ccc(Br)cc1
- CAS DataBase Reference
- 698 · 698-67-9(CAS DataBase Reference)
- FDA UNII
- 5 Y2274MYS · Q5Y2274MYS
- 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
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-24/25
- WGK Germany
- 3 · 3
- RTECS
- 2365800 · CV2365800
- HS Code
- 29242990 · 29242990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
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 45 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- CV2365800
- hs_code
- 29242990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- 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
Uses4-Bromobenzamide was used in the preparation of (N-benzylpiperidin-4-yl)-4-tri-n-butylstannylbenzamide.
General DescriptionElectrochemical fluorination of 4-bromobenzamide in anhydrous HF has been investigated.
Upstream & downstream products
Downstream products
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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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