2-(4-(Acetyloxy)phenyl)acetic acid

HCID 241587

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Basic information

CAS: 38177-33-2
Standard SMILES: CC(=O)Oc1ccc(CC(=O)O)cc1
InChIKey: WCTJRKVPYCQVQM-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: 2-(4-(Acetyloxy)phenyl)acetic acid
IUPAC: 2-(4-acetyloxyphenyl)acetic acid
English name: [4-(acetyloxy)phenyl]acetic acid
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

2-[4-(acetyloxy)phenyl]acetic acid2-(4-(Acetyloxy)phenyl)acetic acidRefChem:456373988-922-838177-33-2[4-(acetyloxy)phenyl]acetic acid2-(4-acetyloxyphenyl)acetic acid2-(4-acetoxyphenyl)acetic acidp-acetoxyphenylacetic acidNSC491414-acetyloxyphenyl acetic acidSCHEMBL384743

Show more names

NSC 49141EJM-III 124C4-Acetoxyphenylacetic acid4-Acetoxybenzeneacetic acidBenzeneacetic acid, 4-(acetyloxy)-

2-(4-acetoxyphenyl)aceticacidSCHEMBL93611034-(Acetyloxy)benzeneacetic acid(4-Acetoxy-phenyl)-acetic AcidDTXSID40959104WCTJRKVPYCQVQM-UHFFFAOYSA-NNBA17733NSC-49141

Database identifiers

CAS: 38177-33-2
PubChem CID: 241587
DTXSID: DTXSID40959104
EC Number: 988-922-8
Nikkaji: J2.285.263I

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 216

Physicochemical properties

Melting point: 108 °C · 108 °C(Solv: water (7732-18-5))
Boiling point: 344.1 · 344.1±25.0 °C(Predicted)
Density: 1.256 · 1.256±0.06 g/cm3(Predicted)
pka: 4.21 · 4.21±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.