CAS 644-36-0 o-Tolylacetic acid (HCID 69519)

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Basic information

CAS: 644-36-0
Standard SMILES: Cc1ccccc1CC(=O)O
InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N
Molecular formula: C9H10O2
Average molar mass: 150.17 g/mol
Monoisotopic mass: 150.06807956

Names & identifiers

Preferred name: o-Tolylacetic acid
IUPAC: 2-(2-methylphenyl)acetic acid
English name: 2-Methylphenylacetic acid
Molecular formula: C9H10O2
Molecular weight: 150.17

Names & synonyms

o-Tolylacetic acid644-36-02-(2-methylphenyl)acetic acid(2-methylphenyl)acetic acidBenzeneacetic acid, 2-methyl-TJ4YXB9N7P2-Methylbenzeneacetic acidEINECS 211-416-9NSC-16053ACETIC ACID, O-TOLYL-RZWGTXHSYZGXKF-UHFFFAOYSA-DTXSID50214650

Show more names

Ortho Methyl Phenyl Acetic Acido-Tolylacetico-TolylessigsureO-TOLYACETIC ACIDRARECHEM AL BO 0118o-Tolylaceticacid,99%o-ToluicAcid（Assumed）

NSC 16053RefChem:855340DTXCID80137141211-416-9InChI=1/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)2-Methylphenylacetic acid2-(o-tolyl)acetic acid2-Tolylacetic acid

Database identifiers

CAS: 644-36-0
PubChem CID: 69519
DTXSID: DTXSID50214650
UNII: TJ4YXB9N7P
EC Number: 211-416-9
Nikkaji: J134.782I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 88 · 88-90 °C (lit.)
Boiling point: 211.72 °C · 211.72°C (rough estimate)
Density: 0.982 · 0.9820 (rough estimate)
refractive index: 1.547 · 1.5470 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 1 · pK1:4.36 (18°C)
color: White to slightly cream
Water Solubility: insoluble
BRN: 1936952 · 1936952
InChI: InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: RZWGTXHSYZGXKF-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1C
CAS DataBase Reference: 644 · 644-36-0(CAS DataBase Reference)
FDA UNII: 4 YXB9N7P · TJ4YXB9N7P

Safety & regulation

GHS classification

GHS Classification · 4 items

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 104 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.