Benzeneacetic acid, 4-(1-methylethoxy)-

HCID 799528

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Basic information

CAS: 55784-07-1
Standard SMILES: CC(C)Oc1ccc(CC(=O)O)cc1
InChIKey: VCZQMZKFNJPYBI-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.09429431

Names & identifiers

Preferred name: Benzeneacetic acid, 4-(1-methylethoxy)-
IUPAC: 2-(4-propan-2-yloxyphenyl)acetic acid
English name: 4-(1-Methylethoxy)-benzeneacetic acid
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

55784-07-1Benzeneacetic acid, 4-(1-methylethoxy)-DTXSID00355406RefChem:324166DTXCID303064662-(4-Isopropoxyphenyl)acetic acid2-[4-(propan-2-yloxy)phenyl]acetic acid2-(4-propan-2-yloxyphenyl)acetic AcidMFCD010503964-(1-METHYLETHOXY)-BENZENEACETIC ACIDSCHEMBL9613172-(4-Isopropoxyphenyl)aceticacid

Show more names

UKRORGSYN-BB BBV-1060134-(1-METHYLETHOXY)-BENZENEACETIC

4-(isopropoxy)phenyl acetic acidVCZQMZKFNJPYBI-UHFFFAOYSA-NFCA78407AKOS000210678BS-52124SY159345{4-[(Propan-2-yl)oxy]phenyl}acetic acidCS-0235377

Database identifiers

CAS: 55784-07-1
PubChem CID: 799528
DTXSID: DTXSID00355406
EC Number: 154-564-9
Nikkaji: J450.796G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 87 °C · 87 °C
Boiling point: 324.4 · 324.4±17.0 °C(Predicted)
Density: 1.114 · 1.114±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.55 · 4.55±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C11H14O3/c1-8(2)14-10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey: VCZQMZKFNJPYBI-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OC(C)C)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

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)

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

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501