4-(4-Acetyl-phenoxy)-butyric acid - CAS 65623-82-7

Catalog:	BB075383
Product Name:	4-(4-Acetyl-phenoxy)-butyric acid
CAS:	65623-82-7
Synonyms:	AcBut; 4-(p-Acetylphenoxy)butyric acid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-(4-acetylphenoxy)butanoic acid
Description:	AcBut is a cleavable Ozogamicin linker used in the synthesis of Ozogamicin, an agent-linker conjugate for ADC.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)OCCCC(=O)O
InChI:	InChI=1S/C12H14O4/c1-9(13)10-4-6-11(7-5-10)16-8-2-3-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChI Key:	FNHIEZKOCYDCOH-UHFFFAOYSA-N
Boiling Point:	426.7±25.0 °C at 760 mmHg
Density:	1.175±0.06 g/cm3
Appearance:	White to Off-white Solid

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4