Basic information
- CAS
119-67-5- Standard SMILES
O=Cc1ccccc1C(=O)O- InChIKey
DYNFCHNNOHNJFG-UHFFFAOYSA-N- Molecular formula
- C8H6O3
- Average molar mass
- 150.13 g/mol
- Monoisotopic mass
- 150.03169405
Overview
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.
Names & identifiers
- Preferred name
- Phthalaldehydic acid
- IUPAC
- 2-formylbenzoic acid
- English name
- 2-Carboxybenzaldehyde
- Molecular formula
- C8H6O3
- Molecular weight
- 150.13
Names & synonyms
2-Carboxybenzaldehyde119-67-52-Formylbenzoic acidPHTHALALDEHYDIC ACIDBenzoic acid, 2-formyl-o-Formylbenzoic acido-CarboxybenzaldehydeOAEGSO7G3YNSC 5045NSC-5045EINECS 204-342-3BRN 0742381
Show more names
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
Database identifiers
- CAS
119-67-5- PubChem CID
- 8406
- DTXSID
DTXSID1059490- ChEMBL
CHEMBL234213- ChEBI
CHEBI:17605- UNII
- OAEGSO7G3Y
- EC Number
- 204-342-3
- Nikkaji
- J95.028I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 94 · 94-96 °C(lit.)
- Boiling point
- 231.65 °C · 231.65°C (rough estimate)
- Density
- 1 · 1,404 g/cm3
- refractive index
- 1.45 · 1.4500 (estimate)
- Flash point
- 198 ° · 198°(388°F)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 4.57 · 4.57±0.10(Predicted)
- color
- White to slightly beige
- PH
- 2 · 2 (20g/l, H2O, 20℃)
- Water Solubility
- soluble
- Sensitive
- Air Sensitive
- BRN
- 742381 · 742381
- Stability
- Hygroscopic
- InChI
- 1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)
- InChIKey
- DYNFCHNNOHNJFG-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccccc1C=O
- CAS DataBase Reference
- 119 · 119-67-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 G3Y · OAEGSO7G3Y
- EPA Substance Registry System
- 2 · Benzoic acid, 2-formyl- (119-67-5)
- 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-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-24/25
- RIDADR
- 2 · PG2
- WGK Germany
- 2 · 2
- RTECS
- 7015000 · TH7015000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29183000 · 29183000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 · mouse,LD50,oral,4480mg/kg (4480mg/kg),Journal of Antibiotics. Vol. 27, Pg. 665, 1974.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory Information
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%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TH7015000
- ridadr
- PG2
- hs_code
- 29183000
- Toxicity
- mouse,LD50,oral,4480mg/kg (4480mg/kg),Journal of Antibiotics. Vol. 27, Pg. 665, 1974.
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-formyl-: ACTIVE
Applications
Uses2-Carboxybenzaldehyde is a carboxylated derivative of benzaldehyde which is readily converted to 2-hydroxymethyl benzoic acid by CBA dehydrogenase. 2-Carboxybenzaldehyde is a metabolite of ampicillin phthalidyl ester. It has been used to synthesize a series of N-substituted isoindolinones by reductive C-N coupling and intramolecular amidation with amines.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: An aldehydic acid which consists of benzoic acid substituted by a formyl group at position 2.
Related reactions
115 records
Compound notes
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