Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 100g, 500g, 1000g
- Available purity: ≥98%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
122-59-8 / 2-phenoxyacetic acid
Basic Information
CAS
122-59-8
Multi CAS
No
Molecular Formula
C8H8O3
Molecular Weight
152.150000
Exact Mass
152.047344
SMILES
C1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
LCPDWSOZIOUXRV-UHFFFAOYSA-N
Physical Properties
Melting Point
208 to 212 °F (NTP, 1992)
98 - 99 °C
Boiling Point
545 °F at 760 mmHg (Decomposes) (NTP, 1992)
285.00 °C. @ 760.00 mm Hg
Physical Description
Phenoxyacetic acid appears as light tan powder or white solid. (NTP, 1992)
Solid
Colourless needle-like crystals; sour sweet odour
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.57
TPSA
46.53
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
1.3
Consensus LogP
1.15
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (93.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (89.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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
