2-(4-Chloro-3-nitrobenzoyl)benzoic acid - CAS 85-54-1
Catalog: |
BB037649 |
Product Name: |
2-(4-Chloro-3-nitrobenzoyl)benzoic acid |
CAS: |
85-54-1 |
Synonyms: |
2-(4-chloro-3-nitrobenzoyl)benzoic acid |
IUPAC Name: | 2-(4-chloro-3-nitrobenzoyl)benzoic acid |
Description: | 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (CAS# 85-54-1) is an intermediate used in the synthesis of indanthrone derivatives. It is related to Chlorthalidone (C427500). |
Molecular Weight: | 305.67 |
Molecular Formula: | C14H8ClNO5 |
Canonical SMILES: | C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19) |
InChI Key: | RITAQDHCJBLSSL-UHFFFAOYSA-N |
Boiling Point: | 548.4 ℃ |
Melting Point: | 198-201 ℃ |
Purity: | 98 % |
Density: | 1.499 g/cm3 |
Appearance: | Very slightly beige powder. |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00007082 |
LogP: | 3.70060 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021119554-A1 | Compositions and methods for potentiating immune activity | 20191212 |
WO-2020001321-A1 | Compounds with antimicrobial activity | 20180627 |
CN-112638909-A | Compounds with antibacterial activity | 20180627 |
JP-2019147912-A | Process for producing polyarylene sulfide | 20180228 |
CN-107935876-B | Preparation method of 2- (3-amino-4-chlorobenzoyl) benzoic acid | 20171221 |
Complexity: | 436 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 305.0091000 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 305.0091000 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 100 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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