CAS 161957-55-7 3-Chloro-2-fluorobenzoic acid (HCID 302931)

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Basic information

CAS: 161957-55-7
Standard SMILES: O=C(O)c1cccc(Cl)c1F
InChIKey: FCSSYEWURMTUSM-UHFFFAOYSA-N
Molecular formula: C7H4ClFO2
Average molar mass: 174.55 g/mol
Monoisotopic mass: 173.9883852

Names & identifiers

Preferred name: 3-Chloro-2-fluorobenzoic acid
IUPAC: 3-chloro-2-fluorobenzoic acid
English name: 3-Chloro-2-fluorobenzoic acid
Molecular formula: C7H4ClFO2
Molecular weight: 174.56

Names & synonyms

3-Chloro-2-fluorobenzoic acid161957-55-7RefChem:278164630-303-9FCSSYEWURMTUSM-UHFFFAOYSA-N2-Fluoro-3-chlorobenzoic acid3-Chloro-2-fluorobenzoicacid3-Chloro-2-fluoro Benzoic acidBenzoic acid, 3-chloro-2-fluoro-MFCD000425063-Chloro-2-fluoro-benzoic acidSCHEMBL401838

Show more names

CAS:161957-55-7BUTTPARK 14\01-29RARECHEM AL BO 13033-Chloro-2-Fluorobenzoic3-Chloro-2-fluoroboronic acid3-Chloro-2-fluorobenzoicacid98%3-Chloro-2-fluorobenzoic Acid >

CS-W017482AB01929PS-8620SY014701C2117EN300-109406F8880-1898Z1203161795

Database identifiers

CAS: 161957-55-7
PubChem CID: 302931
EC Number: 630-303-9
Nikkaji: J766.757D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 177 · 177-180 °C (lit.)
Boiling point: 278.9 · 278.9±20.0 °C(Predicted)
Density: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 2.9 · 2.90±0.10(Predicted)
color: White to Light yellow to Light red
BRN: 7127637 · 7127637
InChI: InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: FCSSYEWURMTUSM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Cl)=C1F
CAS DataBase Reference: 161957 · 161957-55-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (12.5%): 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 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (87.5%)

Regulatory information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-chloro-2-fluoro-: ACTIVE

Applications

Uses3-Chloro-2-fluorobenzoic acid is an important fine chemical intermediate that can be used in the synthesis of pharmaceutical products, bioengineering, reactive dyes, polyester compounds, and pesticides.