CAS 146328-85-0 5-Bromo-2-fluorobenzoic acid (HCID 2736315)

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Basic information

CAS: 146328-85-0
Standard SMILES: O=C(O)c1cc(Br)ccc1F
InChIKey: PEXAZYDITWXYNJ-UHFFFAOYSA-N
Molecular formula: C7H4BrFO2
Average molar mass: 219.01 g/mol
Monoisotopic mass: 217.93787

Names & identifiers

Preferred name: 5-Bromo-2-fluorobenzoic acid
IUPAC: 5-bromo-2-fluorobenzoic acid
English name: 5-Bromo-2-fluorobenzoic acid
Molecular formula: C7H4BrFO2
Molecular weight: 219.01

Names & synonyms

5-Bromo-2-fluorobenzoic acid146328-85-0DTXSID20371269RefChem:102126DTXCID30322303604-519-9630-182-25-bromo-2-fluoro-benzoic Acid2-fluoro-5-bromobenzoic acidBenzoic acid, 5-bromo-2-fluoro-MFCD001434233-bromo-6-fluorobenzoic acid

Show more names

CAS:146328-85-0BUTTPARK 19\01-67RARECHEM AL BO 07575-Bromo-2-fluorobenzoic5-Bromo-2-fluorobenzoic aicd2-Bromo-2-fluorobenzoic acid5-Bromo-2-fluorobenzoicacid97%5-Bromo-2-fluorobenzoicAcid>

SCHEMBL25545-Bromo-2-fluorobenzoicacidSCHEMBL30722862SBB0634485-Bromo-2-fluorobenzoic acid, 97%AKOS001309986AB03871AC-3912

Database identifiers

CAS: 146328-85-0
PubChem CID: 2736315
DTXSID: DTXSID20371269
EC Number: 604-519-9、630-182-2
Nikkaji: J766.764G

Properties

Computed structural properties

XLogP: 3.1
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: 141 · 141-145 °C (lit.)
Boiling point: 296.5 · 296.5±25.0 °C(Predicted)
Density: 1.789 · 1.789±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.88 · 2.88±0.10(Predicted)
color: White to Light yellow to Light orange
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: PEXAZYDITWXYNJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1F
CAS DataBase Reference: 146328 · 146328-85-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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

Hazard Classes and Categories · 2 items

Acute Tox. 3 (93.2%)；Eye Irrit. 2A (11.4%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xn,Xi
safety_code: 26
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects