CAS 581-96-4 2-Naphthaleneacetic acid (HCID 11393)

Overview

2-naphthylacetic acid is a naphthylacetic acid carrying a carboxy group at position 2.

Names & identifiers

Preferred name: 2-Naphthaleneacetic acid
IUPAC: 2-naphthalen-2-ylacetic acid
English name: 2-Naphthylacetic acid
Molecular formula: C12H10O2
Molecular weight: 186.21

Names & synonyms

2-Naphthylacetic acid581-96-42-NAPHTHALENEACETIC ACIDBetoxan2-(2-Naphthyl)acetic acidbeta-Naphthylacetic acid2-naphthalen-2-ylacetic acidbeta-Naphthaleneacetic acidNaphthalen-2-ylacetic acidNSC-301202H99Z0CECHEBI:37837

Show more names

β-naphthylacetic acidβ-Naphthaleneacetic acid2-NAANSC301NSC 301BETA-NAAAURORA 91672-naphthylacetic

DTXSID20206825RefChem:477126DTXCID50129316209-475-02-(Naphthalen-2-Yl)Acetic AcidMFCD00004126beta-Naphthaleneacetate.beta.-Naphthaleneacetic acid

Database identifiers

CAS: 581-96-4
PubChem CID: 11393
DTXSID: DTXSID20206825
ChEMBL: CHEMBL948
ChEBI: CHEBI:37837
UNII: 202H99Z0CE
EC Number: 209-475-0
Nikkaji: J135.427B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 212

Experimental & physicochemical properties

LogP2.81

Physicochemical properties

Melting point: 141 · 141-143 °C (lit.)
Boiling point: 280.69 °C · 280.69°C (rough estimate)
Density: 1.1032 · 1.1032 (rough estimate)
refractive index: 1.601 · 1.6010 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 50 mg/mL, · acetone: 50 mg/mL, clear
pka: 1 · pK1:4.256 (25°C)
form: Crystalline Powder or Flakes
color: White to almost white
Water Solubility: insoluble
BRN: 973396 · 973396
InChI: InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
InChIKey: VIBOGIYPPWLDTI-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1CC(O)=O
CAS DataBase Reference: 581 · 581-96-4(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 202 H99Z0CE · 202H99Z0CE
NIST Chemistry Reference: 2 · 2-Naphthaleneacetic acid(581-96-4)
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,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
RTECS: 876000 · QJ0876000
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
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 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2-Naphthaleneacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: QJ0876000
hs_code: 29163900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-24/25
hazard_class: IRRITANT
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

Uses2-Naphthylacetic acid can be used to synthesize hydrolase inhibitors. It can also be utilized for developingγ-dipeptide derivatives that can bind human somatostatin receptors.