3-Fluoro-p-toluic acid

HCID 67687

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 350-28-7
Standard SMILES: Cc1ccc(C(=O)O)cc1F
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
Molecular formula: C8H7FO2
Average molar mass: 154.14 g/mol
Monoisotopic mass: 154.04300768

Names & identifiers

Preferred name: 3-Fluoro-p-toluic acid
IUPAC: 3-fluoro-4-methylbenzoic acid
English name: 3-Fluoro-4-methylbenzoic acid
Molecular formula: C8H7FO2
Molecular weight: 154.14

Names & synonyms

3-Fluoro-4-methylbenzoic acid350-28-73-Fluoro-p-toluic acidEINECS 206-498-83-fluoro-tolic acidDTXSID50188529NSC 56683RefChem:501927DTXCID60111020206-498-8InChI=1/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,113-Fluoro-4-Methyl-Benzoic Acid

Show more names

RARECHEM AL BO 0761TIMTEC-BB SBB0040343-FFLUORO-4-METHYLBENZOIC ACID3-Fluoro-4-methylbenzoicacid97%3-Fluoro-4-methylbenzoicAcid>Benzoic acid, 3-fluoro-4-methyl-3-Fluoro-4-methylbenzoic acid 97%3-Fluoro-4-Methylbenzoic acid, 97% 2.5GR

BENZOIC ACID, 3-FLUORO-4-METHYL-MFCD000024903-fluoro4-methylbenzoic acidSTL169011BH-0441SY013052F0552AB00443495-03

Database identifiers

CAS: 350-28-7
PubChem CID: 67687
DTXSID: DTXSID50188529
EC Number: 206-498-8
Nikkaji: J193.814B

Properties

Computed structural properties

XLogP: 1.9
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: 158

Physicochemical properties

Melting point: 169 · 169-171 °C (lit.)
Boiling point: 203.5 °C · 203.5°C (rough estimate)
Density: 1.185 · 1.1850 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.03 · 4.03±0.10(Predicted)
color: White to Light yellow
BRN: 2574141 · 2574141
InChI: 1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1F)C(O)=O
CAS DataBase Reference: 350 · 350-28-7(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: 305 · P305+P351+P338-P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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 · 26-37/39-24/25-22-36
WGK Germany: 3 · 3
TSCA: TSCA listed
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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-24/25-22-36
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: P305+P351+P338-P261-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3-fluoro-4-methyl-: ACTIVE

Applications

Uses3-Fluoro-4-toluic Acid was used in the synthesis of cyclooxygenase selective and orally active antiinflammatory agents. It was also used to prepare benzamide derivatives as Bcr-Abl kinase inhibitors.

Upstream & downstream products

Upstream raw materials

4-Bromo-2-nitrotoluene 5-Bromo-2-methylaniline 3-Fluoro-2-methylphenylmagnesium bromid&2-Fluoro-p-Xylene 2-Fluoro-4-iodotoluene 4-Bromo-2-fluorotoluene carbon monoxide Carbon dioxide 4-Methyl-3-nitrobenzoic acid 2,5-Dimethylaniline 4-Methyl-3-nitroaniline

Downstream products

3-Fluoro-4-methylbenzyl alcohol 3-Fluoro-4-formylbenzoic acid (3-Fluoro-4-methylphenyl)(piperazin-1-yl)methanone hydrochloride

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

649 records

New reaction record

HRID 31422As reactantuspto-grants-2008_09

HRID 34590As reactantuspto-grants-1988_08

HRID 83890As reactantuspto-grants-2014_09

HRID 174744As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 220768As reactantuspto-grants-2012_06

HRID 246874As productuspto-grants-1987_11

HRID 299326As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 371527As reactantuspto-grants-1985_07

Compound notes

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