Nitrophloroglucinol
Basic information
- CAS
16600-92-3- Standard SMILES
O=[N+]([O-])c1c(O)cc(O)cc1O- InChIKey
QSVQZFVXAUGEMT-UHFFFAOYSA-N- Molecular formula
- C6H5NO5
- Average molar mass
- 171.11 g/mol
- Monoisotopic mass
- 171.01677226
Overview
2-nitrobenzene-1,3,5-triol is a benzenetriol. It is functionally related to a nitrobenzene.
Names & identifiers
- Preferred name
- Nitrophloroglucinol
- IUPAC
- 2-nitrobenzene-1,3,5-triol
- English name
- 2-Nitrophloroglucinol
- Molecular formula
- C6H5NO5
- Molecular weight
- 171.11
Names & synonyms
2-Nitrophloroglucinol16600-92-3NitrophloroglucinolG2WJL22WDVDTXSID30168061RefChem:88748DTXCID4090552240-656-72-nitrobenzene-1,3,5-triol2,4,6-trihydroxynitrobenzeneMFCD000169961,3,5-Benzenetriol, 2-nitro-
Show more names
Phloroglucinol 2-Nitro2-Nitrophloroglucinol 95%Penicillamine Impurity 17
1-Nitrophloroglucinol1-nitro-2,4,6-trihydroxybenzene1,3,5-TRIHYDROXY-2-NITROBENZENE2-Nitro-1,3,5-benzenetriolCHEBI:32973Nitro-phloroglucinol; 1,3,5-Trihydroxy-2-nitrobenzene; 1-Nitro-2,4,6-trihydroxybenzene; 2-Nitro-1,3,5-benzenetriol; 2-Nitrophloroglucinol; NitrophloroglucinolEINECS 240-656-7UNII-G2WJL22WDV
Database identifiers
- CAS
16600-92-3- PubChem CID
- 85509
- DTXSID
DTXSID30168061- ChEBI
CHEBI:32973- UNII
- G2WJL22WDV
- EC Number
- 240-656-7
- Nikkaji
- J318.258D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Melting point
- 189 · 189-193 °C (lit.)
- Boiling point
- 343 · 343.0±22.0 °C(Predicted)
- Density
- 1.771 · 1.771±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.92 · 4.92±0.20(Predicted)
- color
- Red
- BRN
- 1963331 · 1963331
- InChI
- 1S/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H
- InChIKey
- QSVQZFVXAUGEMT-UHFFFAOYSA-N
- SMILES
- Oc1cc(O)c(c(O)c1)[N+]([O-])=O
- CAS DataBase Reference
- 16600 · 16600-92-3(CAS DataBase Reference)
- FDA UNII
- 2 WJL22WDV · G2WJL22WDV
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
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 43 reports by companies from 3 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
- 29089990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- 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-Nitrophloroglucinol is a useful synthetic intermediate. It is used to prepare benzoxazoles and benzothiazoles as selective ligands for human β-estrogen receptor (ER-β).
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2-nitrobenzene-1,3,5-triol is a benzenetriol. It is functionally related to a nitrobenzene.
Suppliers
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Related reactions
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Compound notes
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