1-Bromo-2-naphthoic acid
Basic information
- CAS
20717-79-7- Standard SMILES
O=C(O)c1ccc2ccccc2c1Br- InChIKey
VUVIRKAVBZITDO-UHFFFAOYSA-N- Molecular formula
- C11H7BrO2
- Average molar mass
- 251.08 g/mol
- Monoisotopic mass
- 249.96294
Names & identifiers
- Preferred name
- 1-Bromo-2-naphthoic acid
- IUPAC
- 1-bromonaphthalene-2-carboxylic acid
- English name
- 1-BROMO-2-NAPHTHOIC ACID
- Molecular formula
- C11H7BrO2
- Molecular weight
- 251.08
Names & synonyms
1-Bromo-2-naphthoic acid20717-79-71-Bromo-2-naphthalenecarboxylic AcidEINECS 243-984-9DTXSID10174781RefChem:430323DTXCID7097272243-984-91-bromonaphthalene-2-carboxylic acid2-Naphthalenecarboxylic acid, 1-bromo-MFCD00021408Maybridge4_002377
Show more names
1,2-BNCARARECHEM AL BE 02981-BroMo-2-phthoic acid1-Bromo-2-naphtoic acid1-Bromo-2-naphthoic Acid >1-bromonaphthalene-2-carboxylicaci
CS-W01409927B1-BROMO-2-NAPHTHOICACID1-Bromo-na1-bromo-2-napthoic acidSCHEMBL485599CHEMBL572763HMS1527M01
Database identifiers
- CAS
20717-79-7- PubChem CID
- 88665
- DTXSID
DTXSID10174781- ChEMBL
CHEMBL572763- EC Number
- 243-984-9
- Nikkaji
- J225.312G
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 191 °C · 191 °C
- Boiling point
- 372.7 · 372.7±25.0 °C(Predicted)
- Density
- 1.648 · 1.648
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.85 · 2.85±0.30(Predicted)
- form
- Powder or Crystalline Powder
- color
- White to yellow to light brown
- InChI
- InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)
- InChIKey
- VUVIRKAVBZITDO-UHFFFAOYSA-N
- SMILES
- C1(Br)=C2C(C=CC=C2)=CC=C1C(O)=O
- CAS DataBase Reference
- 20717 · 20717-79-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 31 reports by companies from 2 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
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
UsesReactant involved in synthesis of:Binaphthyl-based amino acids and amino alcohols via domino coupling reactions and lactam ring opening of intermediatesBenzimidazoles and benzimidazolequinone derivatives via cyclocondensationAxially chiral biaryls via Suzuki-Miyaura reactionsAryl ring-fused benzimidazolequinones via radical cyclizationProbes for human cytochrome P450 enzymesPhananthridinone derivatives via domino coupling reactions
Uses1-Bromo-2-naphthoic acid is a reactant involved in synthesis of:• ;Binaphthyl-based amino acids and amino alcohols via domino coupling reactions and lactam ring opening of intermediates• ;Benzimidazoles and benzimidazolequinone derivatives via cyclocondensation• ;Axially chiral biaryls via Suzuki-Miyaura reactions• ;Aryl ring-fused benzimidazolequinones via radical cyclization• ;Probes for human cytochrome P450 enzymes• ;Phananthridinone derivatives via domino coupling reactions.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
10 records
Compound notes
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