1-Methyl-1H-pyrrole-2-acetic acid

HCID 89095

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Basic information

CAS: 21898-59-9
Standard SMILES: Cn1cccc1CC(=O)O
InChIKey: SYYOUHJJSOLSJD-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol
Monoisotopic mass: 139.06332853

Names & identifiers

Preferred name: 1-Methyl-1H-pyrrole-2-acetic acid
IUPAC: 2-(1-methylpyrrol-2-yl)acetic acid
English name: 1-Methyl-pyrrole-2-acetic acid
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

21898-59-91-Methyl-1H-pyrrole-2-acetic acidDTXSID70176302EINECS 244-645-8RefChem:76213DTXCID7098793244-645-81-Methylpyrrole-2-acetic acid1-Methyl-pyrrole-2-acetic acid2-(1-methylpyrrol-2-yl)acetic acid2-(1-METHYL-1H-PYRROL-2-YL)ACETIC ACIDMFCD07368070

Show more names

1-Methylpyrrole-2-acetic acid, >=98%(1-Methyl-1H-pyrrol-2-yl)-acetic acid

(1-METHYL-1H-PYRROL-2-YL)ACETIC ACID(1-METHYL-1H-PYRROL-2-YL)ACETATIC ACID1h-pyrrole-2-acetic acid, 1-methyl-1-Methylpyrrole-2-aceticacidSCHEMBL867896orb30261892-(1-Methyl-2-pyrrolyl)acetic AcidAKOS010143887

Database identifiers

CAS: 21898-59-9
PubChem CID: 89095
DTXSID: DTXSID70176302
EC Number: 244-645-8
Nikkaji: J225.475A

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 136

Physicochemical properties

Melting point: 113 °C · 113 °C
Boiling point: 282.9 · 282.9±15.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.48 · 4.48±0.10(Predicted)
InChI: InChI=1S/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
InChIKey: SYYOUHJJSOLSJD-UHFFFAOYSA-N
SMILES: N1(C)C=CC=C1CC(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362