CAS RN: 103440-54-6
BENZOIC ACID, 5-IODO-2-METHYL-, METHYL ESTER
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250303 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20260328 | 10g | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20260521 | 1g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20251005 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20250829 | 500g | Out of stock | Inquiry | |
| Batchno.20250419 | 5g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
- Product code: SSC-004980
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
103440-54-6 / methyl 5-iodo-2-methylbenzoate
methyl 5-iodo-2-methylbenzoate | DTXSID50648638 | RefChem:356110
Basic Information
CAS
103440-54-6
Multi CAS
No
Molecular Formula
C9H9IO2
Molecular Weight
276.070000
Exact Mass
275.964730
SMILES
CC1=C(C=C(C=C1)I)C(=O)OC
InChI
InChI=1S/C9H9IO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
InChIKey
BXVIKPGEGLOGLU-UHFFFAOYSA-N
Synonyms
methyl 5-iodo-2-methylbenzoate
DTXSID50648638
RefChem:356110
DTXCID00599388
965-381-6
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
55.24
TPSA
26.3
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
3.4
Consensus LogP
2.63
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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
