5-Methoxybenzofurazan
Basic information
- CAS
4413-48-3- Standard SMILES
COc1ccc2nonc2c1- InChIKey
VQKJLIJNBRMZJE-UHFFFAOYSA-N- Molecular formula
- C7H6N2O2
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.04292744
Names & identifiers
- Preferred name
- 5-Methoxybenzofurazan
- IUPAC
- 5-methoxy-2,1,3-benzoxadiazole
- English name
- 5-METHOXYBENZOFURAZAN
- Molecular formula
- C7H6N2O2
- Molecular weight
- 150.13
Names & synonyms
5-Methoxybenzofurazan5-Methoxy-2,1,3-benzoxadiazoleBenzofurazan, 5-methoxy-60WNU362UONSC 231418NSC-231418UNII-60WNU362UODTXSID001960532,1,3-Benzoxadiazole, 5-methoxy-RefChem:103055DTXCID10118544622-228-5
Show more names
BUTTPARK 91\04-535-Methoxybenzofurazane5-METHOXYBENZOFURAZAN 98%5-Methoxybenzofurazan,97%
VQKJLIJNBRMZJE-UHFFFAOYSA-N4413-48-35-Methoxybenzo[c][1,2,5]oxadiazoleMFCD00068055NSC2314182,1,3-Benzoxadiazole,5-methoxy-Maybridge1_0048085-Methoxybenzofurazan, 97%
Database identifiers
- CAS
4413-48-3- PubChem CID
- 138228
- DTXSID
DTXSID00196053- UNII
- 60WNU362UO
- EC Number
- 622-228-5
- Nikkaji
- J121.817D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 48.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Melting point
- 98 · 98-102 °C (lit.)
- Boiling point
- 237.6 · 237.6±32.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- pka
- -0.49 · -0.49±0.47(Predicted)
- form
- solid
- InChI
- 1S/C7H6N2O2/c1-10-5-2-3-6-7(4-5)9-11-8-6/h2-4H,1H3
- InChIKey
- VQKJLIJNBRMZJE-UHFFFAOYSA-N
- SMILES
- COc1ccc2nonc2c1
- CAS DataBase Reference
- 4413 · 4413-48-3
- FDA UNII
- 60 WNU362UO · 60WNU362UO
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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