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: 1ml
- Available purity: ≥99%
- 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 |
|---|---|---|---|---|
| 1ml | ≥99% | 0 Out of Stock | Shanghai | Inquiry |
1074-92-6 / 1-tert-butyl-2-methylbenzene
2-tert-Butyltoluene | 1-tert-Butyl-2-methylbenzene | o-tert-Butyltoluene
Basic Information
CAS
1074-92-6
Multi CAS
No
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
SMILES
CC1=CC=CC=C1C(C)(C)C
InChI
InChI=1S/C11H16/c1-9-7-5-6-8-10(9)11(2,3)4/h5-8H,1-4H3
InChIKey
AXHVNJGQOJFMHT-UHFFFAOYSA-N
Synonyms
2-tert-Butyltoluene
1-tert-Butyl-2-methylbenzene
o-tert-Butyltoluene
Benzene, 1-(1,1-dimethylethyl)-2-methyl-
Toluene, o-tert-butyl-
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
49.88
TPSA
0.0000
LogP / Solubility
WLOGP
3.29
MLOGP
2.89
XLogP3
4
Consensus LogP
3.39
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H225 (54.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H302 (36.4%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (36.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (36.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (36.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P370+P378, P391, P403+P233, P403+P235, P405, and P501
