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: 500g
- 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 |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
17082-09-6 / (E)-3-phenylprop-2-enoyl chloride
Basic Information
CAS
17082-09-6
Multi CAS
No
Molecular Formula
C9H7ClO
Molecular Weight
166.600000
Exact Mass
166.018543
SMILES
C1=CC=C(C=C1)/C=C/C(=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey
WOGITNXCNOTRLK-VOTSOKGWSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.34
TPSA
17.07
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
3.1
Consensus LogP
2.58
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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)
-1.99
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)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H290 (12.5%): May be corrosive to metals [Warning Corrosive to Metals]
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (12.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P390, P403+P233, P405, P406, and P501
