3-(4-Iodophenyl)propanoic acid

HCID 233238CAS 1643-29-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)CCc1ccc(I)cc1
InChIKey: SJMRZGIIQIWIFS-UHFFFAOYSA-N
Molecular formula: C9H9IO2
Average molar mass: 276.07 g/mol
Monoisotopic mass: 275.96473

Names & identifiers

Preferred name: 3-(4-Iodophenyl)propanoic acid
IUPAC: 3-(4-iodophenyl)propanoic acid
English name: 3-(4-IODOPHENYL)PROPIONIC ACID
Molecular formula: C9H9IO2
Molecular weight: 276.07

Names & synonyms

3-(4-iodophenyl)propanoic acidDTXSID90283446RefChem:493163DTXCID70234597674-698-61643-29-43-(4-Iodophenyl)propionic acidbenzenepropanoic acid, 4-iodo-MFCD000175974-Iodo-benzenepropanoic acid4-Iodohydrocinnamic acidNSC31595

Show more names

3-(4-Iodphenyl)propionsSre3-(4-Iodphenyl)propionicacid

3-(4-iodophenyl)propanoicacidorb3176125SCHEMBL10071603-(4'-iodophenyl)propanoic acidNSC-31595SBB052832AKOS009159241PS-7248

Database identifiers

CAS: 1643-29-4
PubChem CID: 233238
DTXSID: DTXSID90283446
EC Number: 674-698-6
Nikkaji: J468.272F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 140 · 140-142°C
Boiling point: 335.4 · 335.4±17.0 °C(Predicted)
Density: 1.775 · 1.775±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 4.61 · 4.61±0.10(Predicted)
form: solid
color: White to off-white
CAS DataBase Reference: 1643 · 1643-29-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

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)

Aggregated GHS information provided per 3 reports by companies from 3 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313