CAS 948-03-8 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester (HCID 70358)

Names & identifiers

Preferred name: 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester
IUPAC: methyl 1-hydroxynaphthalene-2-carboxylate
English name: Methyl 1-hydroxy-2-naphthoate
Molecular formula: C12H10O3
Molecular weight: 202.21

Names & synonyms

Methyl 1-hydroxy-2-naphthoate948-03-82-Naphthalenecarboxylic acid, 1-hydroxy-, methyl esterEINECS 213-434-2DTXSID8061341RefChem:476595DTXCID9048938213-434-2methyl 1-hydroxynaphthalene-2-carboxylateMFCD000438231-HYDROXY-2-NAPHTHOIC ACID METHYL ESTER1-Hydroxy-2-naphthoic acid, methyl ester

Show more names

AON METHYL ESTERRARECHEM AL BF 0359Methyl 1-hydroxy-2-naphthoate 98%1-HYDROXY-2-NAPTHOIC ACID METHYL ESTER1-hydroxy-2-naphthalenecarboxylicacimethylester1-hydroxynaphthalene-2-carboxylic acid methyl ester1-Hydroxy-2-naphthalenecarboxylic acid methyl ester

2-Naphthoic acid, 1-hydroxy-, methyl esterMethyl1-hydroxy-2-naphthoateSCHEMBL161927SCHEMBL2445411-Hydroxy-2-carbomethoxynaphthaleneAAA94803STL503159AKOS001443892

Database identifiers

CAS: 948-03-8
PubChem CID: 70358
DTXSID: DTXSID8061341
EC Number: 213-434-2
Nikkaji: J29.231A

Properties

Computed structural properties

XLogP: 3.2
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

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 76 · 76-80 °C (lit.)
Boiling point: 330.5 · 330.5±15.0 °C(Predicted)
Density: 1.264 · 1.264±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 8.09 · 8.09±0.50(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3
InChIKey: HMIBDRSTVGFJPB-UHFFFAOYSA-N
SMILES: C1(O)=C2C(C=CC=C2)=CC=C1C(OC)=O
EPA Substance Registry System: 2 · 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester (948-03-8)
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
TSCA: TSCA listed
HS Code: 2918290090 · 2918290090
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 42 reports by companies from 4 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
tsca: TSCA listed
hs_code: 2918290090
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

Uses & manufacturing

General Manufacturing Information2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester: INACTIVE

Applications · 2 items

UsesMethyl 1-hydroxy-2-naphthoate may be used as a starting reagent for the synthesis of axially chiral benzimidazole derivatives.It may also be employed in the synthesis of the following aza-mollugin derivatives: azamollugin2-desmethyl-azamollugin 2,2-didesmethyl-azamollugin

General DescriptionThe asymmetric unit of the crystal of methyl 1-hydroxy-2-naphthoate contains two independent planar molecules that exhibit intra-molecular hydrogen bonds. Methyl 1-hydroxy-2-naphthoate can be prepared from 1-hydroxy-2-naphthoic acid, via esterification.