Basic information
- Standard SMILES
COc1ccc2cc(Br)ccc2c1- InChIKey
AYFJBMBVXWNYLT-UHFFFAOYSA-N- Molecular formula
- C11H9BrO
- Average molar mass
- 237.09 g/mol
- Monoisotopic mass
- 235.98367701
Names & identifiers
- Preferred name
- 2-Bromo-6-methoxynaphthalene
- IUPAC
- 2-bromo-6-methoxynaphthalene
- English name
- 2-Bromo-6-methoxynaphthalene
- Molecular formula
- C11H9BrO
- Molecular weight
- 237.09
Names & synonyms
2-Bromo-6-methoxynaphthalene5111-65-9Naphthalene, 2-bromo-6-methoxy-6-Methoxy-2-bromonaphthalene6-Bromo-2-methoxynaphthalene2-METHOXY-6-BROMONAPHTHALENEUNII-S19T080MRGS19T080MRGNSC 3236NSC-3236EINECS 225-837-0AI3-18465
Show more names
BMNUNII-4ZE7DBE752O-Bromo Naproxen6-BROMO YARA YARANaproxen Impurity N2-Bromo-6-methoxynap6-broMine-2-naphtholNaproxen EP IMpurity N
DTXSID101991166-METHOXY-2-BROMONAPHTHALENNAPROXEN IMPURITY N [EP IMPURITY]NAPROXEN SODIUM IMPURITY N [EP IMPURITY]NAPROXEN IMPURITY N (EP IMPURITY)NAPROXEN SODIUM IMPURITY N (EP IMPURITY)RefChem:85810DTXCID40121607
Database identifiers
- CAS
5111-65-9- PubChem CID
- 78786
- DTXSID
DTXSID10199116- UNII
- S19T080MRG
- EC Number
- 225-837-0
- Nikkaji
- J203.303H
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 106 · 106-109 °C (lit.)
- Boiling point
- 160 · 160-164°C 3mm
- Density
- 1.4105 · 1.4105 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- Flash point
- 160 · 160-164°C/3mm
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Powder
- color
- White to light beige
- Water Solubility
- Soluble in DMSO. Insoluble in water.
- BRN
- 2043874 · 2043874
- InChI
- 1S/C11H9BrO/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h2-7H,1H3
- InChIKey
- AYFJBMBVXWNYLT-UHFFFAOYSA-N
- SMILES
- COc1ccc2cc(Br)ccc2c1
- CAS DataBase Reference
- 5111 · 5111-65-9(CAS DataBase Reference)
- FDA UNII
- 19 T080MRG · S19T080MRG
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 301 · P301+P312+P330
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29093090 · 29093090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.7%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29093090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesNaproxen Impurity N.
Uses2-Bromo-6-methoxynaphthalene is used in the synthesis of nabumetone [4-(6-methoxy-2-naphthalenyl)-2-butanone] by Heck reaction.
Upstream & downstream products
Downstream products
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Related reactions
143 records
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