[email protected]
CAS 99-61-6 3-Nitrobenzaldehyde molecular structure lightbox
CAS RN: 99-61-6

3-Nitrobenzaldehyde

  • Product code: SSC-212940
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25g, 100g, 500g, 1000g
  • Available purity: >98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 99-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >98% 5 In Stock Shenzhen Inquiry
100g >98% 5 In Stock Shanghai Inquiry
500g >98% 5 In Stock Beijing Inquiry
1000g >98% 5 In Stock Shenzhen Inquiry

99-61-6 / 3-nitrobenzaldehyde

Standard CAS: 99-61-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
99-61-6
Multi CAS
No
Molecular Formula
C7H5NO3
Molecular Weight
151.120000
Exact Mass
151.026943
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N

Physical Properties

Physical Description
Light yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.48
TPSA
60.21

LogP / Solubility

WLOGP
1.41
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.64

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)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (77.5%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (77.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (77.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (76%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (77.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us