2-Methoxy-1-naphthoic acid

HCID 70356

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Basic information

CAS: 947-62-6
Standard SMILES: COc1ccc2ccccc2c1C(=O)O
InChIKey: OSTYZAHQVPMQHI-UHFFFAOYSA-N
Molecular formula: C12H10O3
Average molar mass: 202.21 g/mol
Monoisotopic mass: 202.06299418

Names & identifiers

Preferred name: 2-Methoxy-1-naphthoic acid
IUPAC: 2-methoxynaphthalene-1-carboxylic acid
English name: 2-Methoxy-1-naphthoic acid
Molecular formula: C12H10O3
Molecular weight: 202.21

Names & synonyms

2-Methoxy-1-naphthoic acid947-62-6EINECS 213-429-52-methoxy-1-naphthalenecarboxylic acidDTXSID40241571RefChem:474143DTXCID70164062213-429-52-methoxynaphthalene-1-carboxylic acidMFCD000215322-Methoxy-1-naphthoic acid, 98%2-Methoxynaphthoic acid

Show more names

RMA-335AKOS 243-07RARECHEM AL BO 10952-Methoxy-1-naphthoicAcid>2-Methoxy-1-naphthoic acid, 98%,

1-Naphthoic acid, 2-methoxy-Methoxynaphthoesaure1-Naphthalenecarboxylic acid, 2-methoxy-2-Methoxy napthoic acid2-methoxy-1-naphtoic acidSCHEMBL9798422-Methoxy-1-naphthoic acid #2-METHOXY-1-NAPHTHOICACID

Database identifiers

CAS: 947-62-6
PubChem CID: 70356
DTXSID: DTXSID40241571
EC Number: 213-429-5
Nikkaji: J298.552G

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 177 · 177-180 °C (lit.)
Boiling point: 390.2 · 390.2±15.0 °C(Predicted)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: Solid
pka: 3.11 · 3.11±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: 1S/C12H10O3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: OSTYZAHQVPMQHI-UHFFFAOYSA-N
SMILES: COc1ccc2ccccc2c1C(O)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2918.29 · 2918.29.7500
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 40 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: 2918.29.7500
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
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 · 2 items

Uses2-Methoxy-1-naphthoic acid may be used in the synthesis of chiral (methoxynaphthyl)oxazoline.

General Description2-Methoxy-1-naphthoic acid is the 3-methoxy derivative of 1-napthoic acid. It can be prepared from a Grignard reagent derived from 1-bromo-2-methoxynaphthalene. 2-Methoxy-1-naphthoic acid undergoes Birch reduction to afford 2-methoxy-1,4,5,8-tetrahydro-1-naphthoic acid.