m-Tolylessigsure

m-Tolylacetic acid

HCID 12121

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Grundinformationen

CAS: 621-36-3
Standard-SMILES: Cc1cccc(CC(=O)O)c1
InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

3-methylphenylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to an acetic acid.

Namen und Bezeichner

Bevorzugter Name: m-Tolylacetic acid
IUPAC: 2-(3-methylphenyl)acetic acid
Lokaler Name: m-Tolylessigsure
Englischer Name: 3-Methylphenylacetic acid
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

3-Methylphenylacetic acidm-Tolylacetic acid2-(m-Tolyl)acetic acid2-(3-methylphenyl)acetic acid(3-Methylphenyl)acetic acidBenzeneacetic acid, 3-methyl-3-Methylbenzeneacetic acidAF4FNN5J9FNSC-76090EINECS 210-683-9NSC 76090CHEBI:88356

Weitere Namen anzeigen

MTAAm-Tolylaceticm-Tolyacetic AcidRARECHEM AL BO 0128M**M-TOLYLACETIC ACIDmeta-tolylacetic acid

GJMPSRSMBJLKKB-UHFFFAOYSA-DTXSID30211147RefChem:800404DTXCID30133638210-683-9InChI=1/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)621-36-33-tolylacetic acid

Datenbank-Bezeichner

CAS: 621-36-3
PubChem CID: 12121
DTXSID: DTXSID30211147
ChEMBL: CHEMBL136369
ChEBI: CHEBI:88356
UNII: AF4FNN5J9F
EC Number: 210-683-9
Nikkaji: J134.781K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 142

Experimentelle und physikochemische Eigenschaften

LogP · 2 Einträge

1.95

Melting Point62 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 64 · 64-66 °C(lit.)
Siedepunkt: 231.72 °C · 231.72°C (rough estimate)
Dichte: 1.0858 · 1.0858 (rough estimate)
Brechungsindex: 1.5002 · 1.5002 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Shiny Flakes and Chunks
pka: 4.3 · 4.30±0.10(Predicted)
Farbe: Colorless to off-white
Wasserlöslichkeit: Soluble in water.
BRN: 2043549 · 2043549
InChI: InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: GJMPSRSMBJLKKB-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(C)=C1
CAS Datenbank: 621 · 621-36-3(CAS DataBase Reference)
NIST chemische Informationen: m-Tolylacetic acid(621-36-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.