CAS 42288-46-0 2-(3,5-Dimethylphenyl)acetic acid (HCID 4749495)

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Basic information

CAS: 42288-46-0
Standard SMILES: Cc1cc(C)cc(CC(=O)O)c1
InChIKey: HDNBKTWQBJJYPD-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 2-(3,5-Dimethylphenyl)acetic acid
IUPAC: 2-(3,5-dimethylphenyl)acetic acid
English name: 3,5-Dimethylphenylacetic acid
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

2-(3,5-dimethylphenyl)acetic acidRefChem:454774670-261-942288-46-03,5-DIMETHYLPHENYLACETIC ACID(3,5-dimethylphenyl)acetic acidMFCD00082776Benzeneacetic acid, 3,5-dimethyl-3,5-Dimethylbenzeneacetic acidSCHEMBL5937713,5-Dimethylphenyl Acetic AcidDTXSID70406313

Show more names

AKOS BC-3170RARECHEM AL BO 05913,5-Dimethylphenylaceticaci2-(3,5-dimethylphenyl)acetate3,5-DIMETHYLPHENYLACETIC ACID 98+%2-(3,5-dimethylphenyl)ethanoic acid

(3,5-dimethyl-phenyl)-acetic acidCK2071(3,5-XYLYL)ACETIC ACIDYSZC2260SCHEMBL1257778SCHEMBL7228085SCHEMBL28324430ALBB-014193

Database identifiers

CAS: 42288-46-0
PubChem CID: 4749495
DTXSID: DTXSID70406313
EC Number: 670-261-9
Nikkaji: J3.403.671C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 98 · 98-102 °C
Boiling point: 291 · 291.0±9.0 °C(Predicted)
Density: 1.098 · 1.098±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 4.31 · 4.31±0.10(Predicted)
Appearance: White to off-white Solid
BRN: 2083903 · 2083903
InChI: 1S/C10H12O2/c1-7-3-8(2)5-9(4-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey: HDNBKTWQBJJYPD-UHFFFAOYSA-N
SMILES: Cc1cc(C)cc(CC(O)=O)c1
CAS DataBase Reference: 42288 · 42288-46-0
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.