Benzoic acid, 3-formyl-4-hydroxy-, methyl ester

HCID 212595
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Basic information

CAS
24589-99-9
Standard SMILES
COC(=O)c1ccc(O)c(C=O)c1
InChIKey
ADSJCWKOKYOJSZ-UHFFFAOYSA-N
Molecular formula
C9H8O4
Average molar mass
180.16 g/mol
Monoisotopic mass
180.04225874

Names & identifiers

Preferred name
Benzoic acid, 3-formyl-4-hydroxy-, methyl ester
IUPAC
methyl 3-formyl-4-hydroxybenzoate
English name
Methyl 3-formyl-4-hydroxybenzoate
Molecular formula
C9H8O4
Molecular weight
180.16

Names & synonyms

24589-99-9Benzoic acid, 3-formyl-4-hydroxy-, methyl ester5-CarbomethoxysalicylaldehydeMethyl 4-hydroxyisophthalaldehydateBRN 14262124-Hydroxyisophthalaldehyde acid methyl ester4-10-00-03622 (Beilstein Handbook Reference)DTXSID90179335RefChem:118405DTXCID20101826Isophthalaldehydic acid, 4-hydroxy-, methyl ester (6CI,8CI)Methyl 3-formyl-4-hydroxybenzoate
Show more names
Methyl 3-forMyl-4-hydroxybenzoate 97%3-Formyl-4-hydroxybenzoesure-methylester3-formyl-4-hydroxy-benzoicacimethylester4-hydroxyisophthalaldehydeacidmethylester4-hydroxy-isophthalaldehydicacimethylester3-formyl-4-hydroxy-Benzoic acid methyl ester (9CI ACI)
3-Formyl-4-hydroxy-benzoic acid methyl esterMFCD01661473CL8555STL185214PS-5864SY0648935-(METHOXYCARBONYL)SALICYLALDEHYDEA877866

Database identifiers

CAS
24589-99-9
PubChem CID
212595
DTXSID
DTXSID90179335
EC Number
625-799-9
Nikkaji
J414.072I

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
63.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
13

Physicochemical properties

Melting point
80 · 80-84 °C
Boiling point
299.3 · 299.3±25.0 °C(Predicted)
Density
1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
form
solid
pka
6.56 · 6.56±0.18(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
rtecs
DH1421520
hs_code
29189900
risk_code
22-36/37/38
Signal word
Warning

Chemistry & industry

Applications · 1 item

UsesMethyl 3-Formyl-4-hydroxybenzoate is a useful synthetic intermediate in the synthesis of 1,2-Benzisoxazole-5-carboxylic Acid (B197900). Also a useful synthetic intermediate in the synthesis of Roflumilast (R639700); a selective phosphodiesterase 4 (PDE4) inhibitor and antiasthmatic in the treatment of chronic obstructive pulmonary disease.

Upstream & downstream products

Suppliers100 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]

Related reactions

54 records
New reaction record

Compound notes

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