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CAS 117-21-5 3-Chlorophthalic Anhydride molecular structure lightbox
CAS RN: 117-21-5

3-Chlorophthalic Anhydride

  • Product code: SSC-016824
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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: 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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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 117-21-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 5 In Stock Beijing Inquiry
10g ≥97% 5 In Stock Shenzhen Inquiry
25g ≥97% 5 In Stock Shenzhen Inquiry
100g ≥97% 5 In Stock Hong Kong Inquiry
500g ≥97% 2 In Stock Beijing Inquiry
1000g ≥97% 0 Out of Stock Shenzhen Inquiry

117-21-5 / 4-chloro-2-benzofuran-1,3-dione

3-Chlorophthalic anhydride | 4-chloroisobenzofuran-1,3-dione | 4-chloro-2-benzofuran-1,3-dione

Standard CAS: 117-21-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117-21-5
Multi CAS
No
Molecular Formula
C8H3ClO3
Molecular Weight
182.560000
Exact Mass
181.977072
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)OC2=O
InChI
InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
InChIKey
UERPUZBSSSAZJE-UHFFFAOYSA-N
Synonyms
3-Chlorophthalic anhydride 4-chloroisobenzofuran-1,3-dione 4-chloro-2-benzofuran-1,3-dione UNII-VO7NXT0137 Phthalic anhydride, 3-chloro-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
3
Molar refractivity
41.2
TPSA
43.37

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.66

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 Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (28.6%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (28.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (28.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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