CAS RN: 119-67-5
Phthalaldehydic Acid
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: SSC-019248
Verified Factory Data
Supply Overview & Packaging Options
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- Pack sizes on record: 100g, 500g, 25g, 1000g
- Available purity: >98%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
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119-67-5 / 2-formylbenzoic acid
2-Carboxybenzaldehyde | 2-Formylbenzoic acid | PHTHALALDEHYDIC ACID
Basic Information
CAS
119-67-5
Multi CAS
Yes
Molecular Formula
C8H6O3
Molecular Weight
150.130000
Exact Mass
150.031694
SMILES
C1=CC=C(C(=C1)C=O)C(=O)O
InChI
InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
InChIKey
DYNFCHNNOHNJFG-UHFFFAOYSA-N
Synonyms
2-Carboxybenzaldehyde
2-Formylbenzoic acid
PHTHALALDEHYDIC ACID
Benzoic acid, 2-formyl-
o-Formylbenzoic acid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.79
TPSA
54.37
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (96.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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
