2-Acetyl-6-methoxynaphthalene

HCID 77506

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3900-45-6
Standard SMILES: COc1ccc2cc(C(C)=O)ccc2c1
InChIKey: GGWCZBGAIGGTDA-UHFFFAOYSA-N
Molecular formula: C13H12O2
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.08372962

Names & identifiers

Preferred name: 2-Acetyl-6-methoxynaphthalene
IUPAC: 1-(6-methoxynaphthalen-2-yl)ethanone
English name: 2-Acetyl-6-methoxynaphthalene
Molecular formula: C13H12O2
Molecular weight: 200.23

Names & synonyms

2-Acetyl-6-methoxynaphthalene3900-45-66'-Methoxy-2'-acetonaphthone1-(6-Methoxynaphthalen-2-yl)ethanoneEthanone, 1-(6-methoxy-2-naphthalenyl)-1-(6-Methoxy-2-naphthalenyl)ethanoneEINECS 223-453-8NSC 105564UNII-61VBH3537C61VBH3537CNSC-1055646-METHOXY-2-NAPHTHYL METHYL KETONE

Show more names

6-ACETYL-2-METHOXYNAPHTHALENENaproxen Related CoMpound L2-acetyl-6-methoxy napthalene2-Methoxy-6-Acetylnaphthalene1-(6-methoxy-2-naphthyl)ethanone1-(6-Methoxy-2-naphehalenyl)ethanoneNAPRO-001Acetylnerolin

DTXSID60192278EC 223-453-8NAPROXEN IMPURITY L [EP IMPURITY]1-(2-METHOXYNAPHTHALEN-6-YL)ETHANONENAPROXEN SODIUM IMPURITY L [EP IMPURITY]NAPROXEN IMPURITY L (EP IMPURITY)NAPROXEN SODIUM IMPURITY L (EP IMPURITY)RefChem:84985

Database identifiers

CAS: 3900-45-6
PubChem CID: 77506
DTXSID: DTXSID60192278
UNII: 61VBH3537C
EC Number: 223-453-8
Nikkaji: J30.385B

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 107 · 107-109 °C(lit.)
Boiling point: 155 · 155-160°C 0,4mm
Density: 1.0907 · 1.0907 (rough estimate)
vapor pressure: 0.009 Pa · 0.009Pa at 25℃
refractive index: 1.5906 · 1.5906 (estimate)
Flash point: 155 · 155-160°C/0.4mm
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
color: Light yellow-beige
Water Solubility: 760 mg/L · 760mg/L at 27℃
BRN: 1871098 · 1871098
InChI: InChI=1S/C13H12O2/c1-9(14)10-3-4-12-8-13(15-2)6-5-11(12)7-10/h3-8H,1-2H3
InChIKey: GGWCZBGAIGGTDA-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C2C(=C1)C=CC(OC)=C2)C
LogP: 1.52 at · 1.52 at 27℃
CAS DataBase Reference: 3900 · 3900-45-6(CAS DataBase Reference)
FDA UNII: 61 VBH3537C · 61VBH3537C
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H411
Precautionary statements: 264 · P264-P273-P280-P302+P352-P332+P313-P362+P364
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 37 · 37/38-36/37/38
Safety Statements: 37 · 37/39-26-36/37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29145000 · 29145000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Aquatic Chronic 2Skin Irrit. 2
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 07-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/10027

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29145000
risk_code: 37/38-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36/37
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H411
REACH Registrations: Inactive
Hazard Classifications: Aquatic Chronic 2Skin Irrit. 2
Precautionary statements: P264-P273-P280-P302+P352-P332+P313-P362+P364

Chemistry & industry

Applications

UsesNaproxen impurity L. Naproxen USP Related Compound L

General Description6′-Methoxy-2′-acetonaphthone (6-methoxy-2-naphthylacetic acid ) is metabolite of nabumetone, a phototoxic nonsteroidal antiinflammatory drug.1

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

38 records

New reaction record

HRID 295042As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 431432As productAs reactantuspto-grants-2003_12

HRID 431433As reactantuspto-grants-2003_12

HRID 431435As reactantuspto-grants-2003_12

HRID 650446As productAs reactantuspto-grants-2001_08

HRID 650447As reactantuspto-grants-2001_08

HRID 650449As reactantuspto-grants-2001_08

HRID 668821As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

Compound notes

Loading…