4-(Difluoromethoxy)benzoic acid

HCID 737360

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Basic information

CAS: 4837-20-1
Standard SMILES: O=C(O)c1ccc(OC(F)F)cc1
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
Molecular formula: C8H6F2O3
Average molar mass: 188.13 g/mol
Monoisotopic mass: 188.02850037

Names & identifiers

Preferred name: 4-(Difluoromethoxy)benzoic acid
IUPAC: 4-(difluoromethoxy)benzoic acid
English name: 4-(DIFLUOROMETHOXY)BENZOIC ACID
Molecular formula: C8H6F2O3
Molecular weight: 188.13

Names & synonyms

4-(Difluoromethoxy)benzoic acid4837-20-1DTXSID70353232RefChem:97429DTXCID80304295625-589-7MFCD00221454Benzoic acid, 4-(difluoromethoxy)-4-Difluoromethoxy-benzoic acidp-difluoroanisic acid4-difluoromethoxybenzoic acidAK-968/13278120

Show more names

JRD-0460SBB003678AKOS B006807470104_ALDRICHTIMTEC-BB SBB003678RARECHEM AL BO 07354-(Difluoromethoxy)benzoicacid98%

4-(Difluoromethoxy)benzoicacid4-difluoromethoxy benzoic acidp-(difluoromethoxy)benzoic acidSCHEMBL1018588SCHEMBL28208867HMS1763K06alpha,alpha-Difluoro-p-anisic AcidSMSSF-0041023

Database identifiers

CAS: 4837-20-1
PubChem CID: 737360
DTXSID: DTXSID70353232
EC Number: 625-589-7

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 169 · 169-171 °C (lit.)
Boiling point: 272.1 · 272.1±30.0 °C(Predicted)
Density: 1.37 · 1.370±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.02 · 4.02±0.10(Predicted)
color: White to Light yellow
BRN: 2615223 · 2615223
InChI: 1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(OC(F)F)cc1
CAS DataBase Reference: 4837 · 4837-20-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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.