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CAS 104253-44-3 2-CHLORO-4-HYDROXY-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 104253-44-3

2-CHLORO-4-HYDROXY-BENZOIC ACID METHYL ESTER

  • Product code: SSC-006006
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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: 1g, 0.1g, 0.25g, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 6
  • 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 104253-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 1 In Stock Shenzhen Inquiry
10g ≥95% 1 In Stock Hong Kong Inquiry
25g ≥95% 1 In Stock Hong Kong Inquiry

104253-44-3 / methyl 2-chloro-4-hydroxybenzoate

2-Chloro-4-hydroxy-benzoic acid methyl ester | RefChem:469006 | 830-416-5

Standard CAS: 104253-44-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104253-44-3
Multi CAS
No
Molecular Formula
C8H7ClO3
Molecular Weight
186.590000
Exact Mass
186.008372
SMILES
COC(=O)C1=C(C=C(C=C1)O)Cl
InChI
InChI=1S/C8H7ClO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,1H3
InChIKey
BJZFMXJQJZUATE-UHFFFAOYSA-N
Synonyms
2-Chloro-4-hydroxy-benzoic acid methyl ester RefChem:469006 830-416-5 Methyl 2-chloro-4-hydroxybenzoate 2-chloro-4-hydroxybenzoic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.46
TPSA
46.53

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
3.1
Consensus LogP
2.18
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.56

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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] H335 (100%): 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+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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