Phthalaldehydsure

Phthalaldehydic acid

HCID 8406CAS 119-67-5
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Grundinformationen

Standard-SMILES
O=Cc1ccccc1C(=O)O
InChIKey
DYNFCHNNOHNJFG-UHFFFAOYSA-N
Summenformel
C8H6O3
Durchschnittliche Molmasse
150,13 g/mol
Monoisotopische Masse
150,03169405

Überblick

2-formylbenzoic acid is an aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2. Metabolite of ampicillin phthalidyl ester. It has a role as a drug metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of benzaldehydes and an aldehydic acid. It is a conjugate acid of a 2-formylbenzoate.

Namen und Bezeichner

Bevorzugter Name
Phthalaldehydic acid
IUPAC
2-formylbenzoic acid
Lokaler Name
Phthalaldehydsure
Englischer Name
2-Carboxybenzaldehyde
Summenformel
C8H6O3
Molmasse
150.13

Namen und Synonyme

2-Carboxybenzaldehyde119-67-52-Formylbenzoic acidPHTHALALDEHYDIC ACIDBenzoic acid, 2-formyl-o-Formylbenzoic acido-CarboxybenzaldehydeOAEGSO7G3YNSC 5045NSC-5045EINECS 204-342-3BRN 0742381
Weitere Namen anzeigen
OFBAO-PHTHALALDEHYDIC ACIDPhthaladehydePHTHALDEHYDIC ACID3-HYDROXYPHTHALIDE
CHEBI:17605DTXSID10594904-10-00-02748 (Beilstein Handbook Reference)2-FORMYL BENZOIC ACID [USP IMPURITY]2-FORMYL BENZOIC ACID (USP IMPURITY)RefChem:863022DTXCID5033468204-342-3

Datenbank-Bezeichner

CAS
119-67-5
PubChem CID
8406
DTXSID
DTXSID1059490
ChEMBL
CHEMBL234213
ChEBI
CHEBI:17605
UNII
OAEGSO7G3Y
EC Number
204-342-3
Nikkaji
J95.028I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
11

Physikochemische Eigenschaften

Schmelzpunkt
94 · 94-96 °C(lit.)
Siedepunkt
231.65 °C · 231.65°C (rough estimate)
Dichte
1 · 1,404 g/cm3
Brechungsindex
1.45 · 1.4500 (estimate)
Flammpunkt
198 ° · 198°(388°F)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 53 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzoic acid, 2-formyl-

Status: Active Update: 01-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24323

Benzoic acid, 2-formyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
PG2
hs_code
29183000
RTECS-Nr.
TH7015000
risk_code
36/37/38-20/21/22

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-formyl-: ACTIVE

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2.

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