CAS 395-35-7 4-(Trifluoromethyl)mandelic acid (HCID 164593)

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Basic information

CAS: 395-35-7
Standard SMILES: O=C(O)C(O)c1ccc(C(F)(F)F)cc1
InChIKey: SDGXYUQKJPFLDG-UHFFFAOYSA-N
Molecular formula: C9H7F3O3
Average molar mass: 220.14 g/mol
Monoisotopic mass: 220.03472874

Overview

structure in first source

Names & identifiers

Preferred name: 4-(Trifluoromethyl)mandelic acid
IUPAC: 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid
English name: 4-(Trifluoromethyl)mandelic acid
Molecular formula: C9H7F3O3
Molecular weight: 220.15

Names & synonyms

4-(Trifluoromethyl)mandelic acid395-35-74-Trifluoromethylmandelic acidp-Trifluoromethylmandelic acidp-TFM cpdRefChem:517170206-900-12-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid2-Hydroxy-2-(4-(trifluoromethyl)phenyl)acetic acidMFCD00009724Hydroxy[4-(trifluoromethyl)phenyl]acetic acid4-(Trifluoromethyl)phenylglycolic acid

Show more names

4-(Trifluoromethyl)mandelicacid,98%4-(Trifluoromethyl)mandelic acid 98%4-(trifluoromethyl)benzoglycolis acid4-(Trifluoromethyl)-α-hydroxybenzeneacetic acidα-Hydroxy-4-(trifluoromethyl)benzeneacetic acidBenzeneacetic acid, α-hydroxy-4-(trifluoromethyl)-

DTXSID40960134DS-28582-(4-(trifluoromethyl)phenyl)-2-hydroxyacetic acidAMY2979EINECS 206-900-1FT-0616932A8246062-Hydroxy-2-(4-(trifluoromethyl)phenyl)aceticacid

Database identifiers

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 130 · 130-134 °C
Boiling point: 324.2 · 324.2±37.0 °C(Predicted)
Density: 1.367 · 1.3670 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.06 · 3.06±0.10(Predicted)
Appearance: White to off-white Solid
BRN: 2979949 · 2979949
InChI: 1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
InChIKey: SDGXYUQKJPFLDG-UHFFFAOYSA-N
SMILES: OC(C(O)=O)c1ccc(cc1)C(F)(F)F
CAS DataBase Reference: 395 · 395-35-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 7 reports by companies from 3 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: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29181990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesBismuth-catalyzed oxidation of 4-(trifluoromethyl)mandelic acid has been reported.

General DescriptionBismuth-catalyzed oxidation of 4-(trifluoromethyl)mandelic acid has been reported.

Suppliers60 total

上海策嵘生物科技有限公司[email protected]

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

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

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

INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

2 records

New reaction record

HRID 1364478As reactantuspto-grants-2011_02

HRID 2177056As reactantuspto-grants-2015_06

Compound notes

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