6-Fluoro-2-naphthoic acid

HCID 2782788CAS 5043-01-6

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc2cc(F)ccc2c1
InChIKey: CYKDCZRPLWJEKA-UHFFFAOYSA-N
Molecular formula: C11H7FO2
Average molar mass: 190.17 g/mol
Monoisotopic mass: 190.04300762

Names & identifiers

Preferred name: 6-Fluoro-2-naphthoic acid
IUPAC: 6-fluoronaphthalene-2-carboxylic acid
English name: 6-Fluoro-2-naphthoic acid
Molecular formula: C11H7FO2
Molecular weight: 190.17

Names & synonyms

6-Fluoro-2-naphthoic acid5043-01-6DTXSID80382295RefChem:308375DTXCID00333320640-247-76-fluoronaphthalene-2-carboxylic AcidMFCD06200717CHEMBL52898116-fluoranylnaphthalene-2-carboxylic acid2-Naphthalenecarboxylic acid, 6-fluoro-F2191-0010

Show more names

6-FLUORO-2-NAPHTHOIC6-Fluoro-2-naphthoicacid97%6-Fluoro-2-naphthoic acid 97%6-FLUORO-2-NAPHTHOIC ACID, 97% MIN.6-Fluoronaphthalene-2-carboxylic acid, 2-Carboxy-6-fluoronaphthalene

SCHEMBL1285483SCHEMBL29766531CYKDCZRPLWJEKA-UHFFFAOYSA-N6-Fluoro-2-naphthoic acid, 97%BDBM50610697SBB091090AKOS0159631466-fluoro-naphthalene-2-carboxylic acid

Database identifiers

CAS: 5043-01-6
PubChem CID: 2782788
DTXSID: DTXSID80382295
ChEMBL: CHEMBL5289811
EC Number: 640-247-7
Nikkaji: J3.353.448E

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 242 · 242-246 °C (lit.)
Boiling point: 336.4 · 336.4±17.0 °C(Predicted)
Density: 1.355 · 1.355±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.14 · 4.14±0.30(Predicted)
form: powder
color: Off-white
InChI: 1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
InChIKey: CYKDCZRPLWJEKA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2cc(F)ccc2c1
CAS DataBase Reference: 5043 · 5043-01-6(CAS DataBase Reference)
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-P271-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: C
WGK Germany: 3 · 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.