CAS RN: 167678-46-8
3-ACETOXY-2-METHYLBENZOYL CHLORIDE
Product Availability
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5 package records4 with current stock2 grade groups
- Product code: starshine_CAS167678-46-8
- Purity/Analytical Methods: >99.0%
167678-46-8 / (3-carbonochloridoyl-2-methylphenyl) acetate
Basic Information
CAS
167678-46-8
Multi CAS
No
Molecular Formula
C10H9ClO3
Molecular Weight
212.630000
Exact Mass
212.024022
SMILES
CC1=C(C=CC=C1OC(=O)C)C(=O)Cl
InChI
InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3
InChIKey
COLDUSGLGQXXEJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.67
TPSA
43.37
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501
P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P405, and P501
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