4-Fluoro-1-naphthoic acid

HCID 68448

Notes Reactions

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Basic information

CAS: 573-03-5
Standard SMILES: O=C(O)c1ccc(F)c2ccccc12
InChIKey: DEWIOKQDRWFLFW-UHFFFAOYSA-N
Molecular formula: C11H7FO2
Average molar mass: 190.17 g/mol
Monoisotopic mass: 190.04300768

Names & identifiers

Preferred name: 4-Fluoro-1-naphthoic acid
IUPAC: 4-fluoronaphthalene-1-carboxylic acid
English name: 4-FLUORO-1-NAPHTHOIC ACID
Molecular formula: C11H7FO2
Molecular weight: 190.17

Names & synonyms

4-Fluoro-1-naphthoic acid573-03-51-Naphthalenecarboxylic acid, 4-fluoro-8EWG396NWZ4-fluoro-1-naphthalenecarboxylic acidEINECS 209-346-9NSC-108311-NAPHTHOIC ACID, 4-FLUORO-DTXSID70205909NSC 10831RefChem:98938DTXCID50128400

Show more names

AKOS MSC-0162BUTTPARK 11\09-59RARECHEM AL BO 0867Azvudine Impurity 164-Fluro-1-naphthoic acid-4-Fluoro-1-naphthoicacid98%4-Fluoro-1-naphthoicacid,97%

209-346-9DEWIOKQDRWFLFW-UHFFFAOYSA-N4-fluoronaphthalene-1-carboxylic acidMFCD000040114-fluoronaphthalenecarboxylic acidNSC 10831; 4-Fluoro-1-naphthalenecarboxylic Acid4-FLUORO-1-NAPHTHOICACIDNSC10831

Database identifiers

CAS: 573-03-5
PubChem CID: 68448
DTXSID: DTXSID70205909
UNII: 8EWG396NWZ
EC Number: 209-346-9
Nikkaji: J188.438G

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 224 · 224-227 °C (lit.)
Boiling point: 370.8 · 370.8±15.0 °C(Predicted)
Density: 1.355 · 1.355±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.81 · 3.81±0.10(Predicted)
form: powder
Appearance: White to off-white Solid
BRN: 2257292 · 2257292
InChI: 1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14)
InChIKey: DEWIOKQDRWFLFW-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(F)c2ccccc12
CAS DataBase Reference: 573 · 573-03-5(CAS DataBase Reference)
FDA UNII: 8 EWG396NWZ · 8EWG396NWZ
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
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: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications

Uses4-Fluoro-1-naphthoic acid is an inhibitor of Yersinia PTP YopH. It contains an extended aromatic system and its IC50 value was measured.

Suppliers71 total

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

99 records

New reaction record

HRID 90411As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 90633As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 91680As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 121058As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 121295As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 145682As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 162432As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 170858As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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