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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1074-11-9 / 1,2-dichloroethylbenzene
(1,2-DICHLOROETHYL)BENZENE | Phenyldichloroethane | Styrene dichloride
Basic Information
CAS
1074-11-9
Multi CAS
No
Molecular Formula
C8H8Cl2
Molecular Weight
175.050000
Exact Mass
174.000306
SMILES
C1=CC=C(C=C1)C(CCl)Cl
InChI
InChI=1S/C8H8Cl2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
GCXHSBQTVXCWBK-UHFFFAOYSA-N
Synonyms
(1,2-DICHLOROETHYL)BENZENE
Phenyldichloroethane
Styrene dichloride
Benzene, (1,2-dichloroethyl)-
1,2-Dichloro-1-phenylethane
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
Molar refractivity
45.76
TPSA
0.0000
LogP / Solubility
WLOGP
3.21
MLOGP
2.82
XLogP3
2.9
Consensus LogP
2.98
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-1.51
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
2
Safety & Transport
Pictogram(s)
Corrosive
Acute Toxic
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
