1H-Pyrrol-1-ylacetic acid

HCID 242027CAS 19167-98-7

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Basic information

Standard SMILES: O=C(O)Cn1cccc1
InChIKey: CHRZYRWWZQCZBV-UHFFFAOYSA-N
Molecular formula: C6H7NO2
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.04767847

Names & identifiers

Preferred name: 1H-Pyrrol-1-ylacetic acid
IUPAC: 2-pyrrol-1-ylacetic acid
English name: 2-pyrrol-1-ylacetic acid
Molecular formula: C6H7NO2
Molecular weight: 125.13

Names & synonyms

1H-pyrrol-1-ylacetic acidRefChem:439158835-836-219167-98-71h-pyrrole-1-acetic acid2-(1H-pyrrol-1-yl)acetic acid2-pyrrol-1-ylacetic acid2-(1-pyrrolyl)acetic acidMFCD00955795Pyrrole-1-acetic acid2-pyrrol-1-ylethanoic acidNSC-50134

Show more names

1H-pyrrol-1-ylacetic acid(SALTDATA: FREE)

Pyrrol-1-yl-acetic acidN-azolylacetic acidNSC501342-pyrrolylacetic acid(1-Pyrryl)acetic Acid(1-pyrryl) acetic acidPYRROLE-1-ACETICACIDSCHEMBL463115

Database identifiers

CAS: 19167-98-7
PubChem CID: 242027
DTXSID: DTXSID50287288
UNII: QV5TE365X8
EC Number: 835-836-2
Nikkaji: J2.333.124A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: 91.5 °C · 91.5 °C
Boiling point: 271.4 · 271.4±23.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.74 · 2.74±0.10(Predicted)
Appearance: Off-white to gray Solid
FDA UNII: 5 TE365X8 · QV5TE365X8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317-H319
Precautionary statements: 280 · P280-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

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 2 reports by companies from 2 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.