5-Bromoisatoic Anhydride
Basic information
- CAS
4692-98-2- Standard SMILES
O=c1[nH]c2ccc(Br)cc2c(=O)o1- InChIKey
DXSMYDSFWCOSFM-UHFFFAOYSA-N- Molecular formula
- C8H4BrNO3
- Average molar mass
- 242.03 g/mol
- Monoisotopic mass
- 240.93745509
Names & identifiers
- Preferred name
- 5-Bromoisatoic Anhydride
- IUPAC
- 6-bromo-1H-3,1-benzoxazine-2,4-dione
- English name
- 5-Bromoisatoic anhydride
- Molecular formula
- C8H4BrNO3
- Molecular weight
- 242.03
Names & synonyms
5-Bromoisatoic anhydride4692-98-2DTXSID90302242RefChem:1072746DTXCID40253376628-334-86-bromo-1H-3,1-benzoxazine-2,4-dione6-bromo-1h-benzo[d][1,3]oxazine-2,4-dione6-bromo-2H-3,1-benzoxazine-2,4(1H)-dione5-Bromoisatoicanhydride2H-3,1-benzoxazine-2,4(1H)-dione, 6-bromo-MFCD00016921
Show more names
AKOS BBS-000028935-Bromoisatoicacid5-Bromoisoatoic anhydride5-BromoisatoicAnhydride>5-Bromoisatoic anhydride,97%5-BROMOISATOIC ANHYDRIDE 90%5-Bromoisatoic anhydride 95+%5-Bromoisatoic anhydride, 90% min
6-Bromo-1,2-dihydro-4H-3,1-benzoxazine-2,4-dioneMLS0031062966-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione6-bromo-2H-benzo[d][1,3]oxazine-2,4(1H)-dioneSMR0018212055-bromo-isatoic anhydride6-bromo-1H-benzo[d]1,3-oxazaperhydroine-2,4-dioneNSC149816
Database identifiers
- CAS
4692-98-2- PubChem CID
- 288561
- DTXSID
DTXSID90302242- ChEMBL
CHEMBL2144340- EC Number
- 628-334-8
- Nikkaji
- J819.474B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 280 · 280-285 °C (dec.) (lit.)
- Density
- 1.826 · 1.826±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Dimethylformamide
- form
- powder to crystal
- pka
- 9.81 · 9.81±0.20(Predicted)
- color
- White to Light yellow to Light orange
- InChI
- 1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
- InChIKey
- DXSMYDSFWCOSFM-UHFFFAOYSA-N
- SMILES
- Brc1ccc2NC(=O)OC(=O)c2c1
- CAS DataBase Reference
- 4692 · 4692-98-2(CAS DataBase Reference)
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
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
Danger
H312 (95.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 43 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 CategoriesAcute Tox. 4 (95.3%)
Safety data
- PPE
- Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 61-20/21-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- T,Xi
- hazard_note
- Irritant
- safety_code
- 53-23-36/37/39-45
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H312-H315-H319-H332-H335-H360
Chemistry & industry
Applications
Uses5-Bromoisatoic anhydride is an important chemical raw material and pharmaceutical intermediate, mainly used in laboratory research and development processes and chemical production processes.
Preparation methods
Preparation5-Bromoisatoic anhydride is prepared from 5-bromo indole by stirring in a 4:1 mixture of DMF/H2O for 16 h at room temperature. 1HNMR(DMSO-d6): δ 11.85 (s, br., 1H), 7.96 (dd, J = 0.8, 8.7 Hz, 1H), 7.87 (dd, J = 2.3, 8.7 Hz, 1H), 7.09 (dd, J = 8.8, 0.8 Hz, 1H).
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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