Methyl 2-formylbenzoate
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Basic information
- CAS
4122-56-9- Standard SMILES
COC(=O)c1ccccc1C=O- InChIKey
YRMODRRGEUGHTF-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734412
Overview
Methyl 2-formylbenzoate has been reported in Streptomyces xiamenensis with data available.
Names & identifiers
- Preferred name
- Methyl 2-formylbenzoate
- IUPAC
- methyl 2-formylbenzoate
- English name
- Methyl 2-formylbenzoate
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
Methyl 2-formylbenzoate4122-56-92-CarbomethoxybenzaldehydeMethyl o-formylbenzoatePhthalaldehydic acid, methyl esterBenzoic acid, 2-formyl-, methyl esterDTXSID60961507RefChem:157336Methyl 2-formylbenzoic acidDTXCID701389331802-108-0YRMODRRGEUGHTF-UHFFFAOYSA-N
Show more names
2-aldehydeylmethyl benzoateMethyl 2-formylbenzoate ,97%2-FORMYLBENZOICACIDMETHYLESTERPhthalaldehydic acid methyl esterBenzoicacid,2-formyl-,methylesterMETHYL 2-FORMYLBENZENECARBOXYLATE
MFCD002042312-formylbenzoic acid methyl ester2-(Methoxycarbonyl)benzaldehydeCL8542NSC-52152AKOS001111170CS-W004677SY012783
Database identifiers
- CAS
4122-56-9- PubChem CID
- 243003
- DTXSID
DTXSID60961507- UNII
- P9JT9BVR5L
- EC Number
- 802-108-0
- Nikkaji
- J101.519B
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Melting point
- 50 °C · 50 °C
- Boiling point
- 88 °C · 88 °C
- Density
- 1.181 · 1.181±0.06 g/cm3(Predicted)
- refractive index
- 1.5411 · 1.5411
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- semi-solid
- color
- Colourless
- InChI
- 1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
- InChIKey
- YRMODRRGEUGHTF-UHFFFAOYSA-N
- SMILES
- O=C(OC)C(C=CC=C1)=C1C=O
- CAS DataBase Reference
- 4122 · 4122-56-9(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (25%)
Safety data
- wgk
- WGK 3
- hs_code
- 29183000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36/37/39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
54 records
Compound notes
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