1-Naphthalenepropionic acid

HCID 95254

Notes Reactions

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Basic information

CAS: 3243-42-3
Standard SMILES: O=C(O)CCc1cccc2ccccc12
InChIKey: PRLKVVMRQFFIOQ-UHFFFAOYSA-N
Molecular formula: C13H12O2
Average molar mass: 200.23 g/mol
Monoisotopic mass: 200.08372962

Names & identifiers

Preferred name: 1-Naphthalenepropionic acid
IUPAC: 3-naphthalen-1-ylpropanoic acid
English name: 3-(1-Naphthyl)-propionic acid
Molecular formula: C13H12O2
Molecular weight: 200.23

Names & synonyms

3243-42-31-Naphthalenepropionic acidDTXSID60186177RefChem:76473DTXCID701086683-(1-Naphthyl)propionic acid3-(naphthalen-1-yl)propanoic acid1-Naphthalenepropanoic acid3-(1-Naphthyl)propanoic acid3-(1-Naphthyl)-propionic acidMFCD000330583-naphthalen-1-ylpropanoic acid

Show more names

RARECHEM AH CK 0145LABOTEST-BB LT004089593-(2-furanyl)-1-propanol3-Naphth-1-ylpropionic acid3-naphthalen-1-ylpropanoicaci

3-(naphth-1-yl)propanoic acid3-naphthalen-1-yl-propionic acid3-naphthylpropanoic acidalpha-Naphthylpropionatenaphthalenepropanoic acidSCHEMBL297764SCHEMBL298311F9995-0955

Database identifiers

CAS: 3243-42-3
PubChem CID: 95254
DTXSID: DTXSID60186177
ChEMBL: CHEMBL1904054
EC Number: 671-468-7
Nikkaji: J391.381C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 157 · 157-159°C
Boiling point: 297.96 °C · 297.96°C (rough estimate)
Density: 1.0907 · 1.0907 (rough estimate)
refractive index: 1.5951 · 1.5951 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Heated), Methanol (Slightly)
form: Solid
pka: 4.56 · 4.56±0.10(Predicted)
color: White to Off-White
CAS DataBase Reference: 3243 · 3243-42-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (14.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (85.7%): 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, P305+P354+P338, P317, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.