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CAS 14649-03-7 (S)-(-)-α-Methylbenzyl Isocyanate molecular structure lightbox
CAS RN: 14649-03-7

(S)-(-)-α-Methylbenzyl Isocyanate

Product Availability

Choose a grade to view its available package options.

8 package records6 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250124 100g In stock Shanghai Inquiry
Batchno.20251120 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20250526 25g In stock Shanghai Inquiry
Batchno.20251030 500g In stock Shanghai Inquiry
Batchno.20251209 5g In stock Shanghai, Shenzhen Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260522 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260222 1ml Out of stock Inquiry
Batchno.20250301 5ml In stock Inquiry
  • Product code: SSC-057505
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 14649-03-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

14649-03-7 / [(1S)-1-isocyanatoethyl]benzene

Standard CAS: 14649-03-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14649-03-7
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C[C@@H](C1=CC=CC=C1)N=C=O
InChI
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey
JJSCUXAFAJEQGB-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.98
TPSA
29.43

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
2.9
Consensus LogP
2.27
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.14

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)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (10.9%): 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] H330 (87%): Fatal if inhaled [Danger Acute toxicity, inhalation] H331 (10.9%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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