CAS 154257-75-7 3-Chloro-2,4-difluorobenzoic acid (HCID 2773532)

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Basic information

CAS: 154257-75-7
Standard SMILES: O=C(O)c1ccc(F)c(Cl)c1F
InChIKey: YGYZTZAEZMCPSC-UHFFFAOYSA-N
Molecular formula: C7H3ClF2O2
Average molar mass: 192.55 g/mol
Monoisotopic mass: 191.97896346

Names & identifiers

Preferred name: 3-Chloro-2,4-difluorobenzoic acid
IUPAC: 3-chloro-2,4-difluorobenzoic acid
English name: 3-Chloro-2,4-difluorobenzoic acid
Molecular formula: C7H3ClF2O2
Molecular weight: 192.55

Names & synonyms

3-Chloro-2,4-difluorobenzoic acid154257-75-7DTXSID20378531RefChem:278113DTXCID70329558630-188-52,4-difluoro-3-chlorobenzoic acidBenzoic acid, 3-chloro-2,4-difluoro-3-chloro-2,4-difluoro-benzoic AcidMFCD016313873-chloro-2,4-difluorobenzoicacidSCHEMBL364951

Show more names

3-Chloro-2,4-difluorobenzoicacid97%3-Chloro-2,4-difluorobenzoic Acid >3-Chloro-2,4-difluorobenzoic acid 97%

orb2940199SCHEMBL29488311YGYZTZAEZMCPSC-UHFFFAOYSA-NCL8077SBB063613TYD-00379AKOS005255324CS-W015798

Database identifiers

CAS: 154257-75-7
PubChem CID: 2773532
DTXSID: DTXSID20378531
EC Number: 630-188-5
Nikkaji: J2.160.017B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Melting point: 174 · 174-176°C
Boiling point: 276.7 · 276.7±35.0 °C(Predicted)
Density: 1.573 · 1.573±0.06 g/cm3(Predicted)
Flash point: 110 ° · >110°
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 2.84 · 2.84±0.10(Predicted)
color: White to Light yellow to Dark green
BRN: 7290655 · 7290655
CAS DataBase Reference: 154257 · 154257-75-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10%)

Safety data

hs_code: 29163990
risk_code: 36/37/38-20/21/22-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2,4-Difluoro-3-chlorobenzoic Acid is a useful synthetic intermediate. It can be used to prepare fungicidal arylpyrazoles or quinolinones as antimicrobials.