CAS 7310-95-4 2,6-Diformyl-4-methylphenol (HCID 81744)

Names & identifiers

Preferred name: 2,6-Diformyl-4-methylphenol
IUPAC: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
English name: 2-Hydroxy-5-methylisophthalaldehyde
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

2-Hydroxy-5-methylisophthalaldehyde7310-95-42,6-diformyl-4-methylphenolNSC-243727V6R37R6AU3RefChem:473282230-768-42-hydroxy-5-methylbenzene-1,3-dicarbaldehyde2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl-MFCD00016596Diformylcresol

Show more names

AKOS BC-17252,6-Diformyl-4-methylphenol,99%2-HYDROXY-5-METHYLISOPHTHALDEHYDE2-HYDROXY-5-METHYLISOPHTHALALDEHYD5-Methyl-2-hydroxyisophthalaldehyde2-Hydroxy-5-methylisophthalaldehyde>2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde5-Methyl-2-hydroxy-1,3-benzenedicarbaldehyde

NSC243727YSZC4373-Formyl-5-methylsalicylaldehydeNSC 2437275-methyl-2-hydroxy-1,3-benzenedicarboxaldehyde4-methyl-2,6-diformylphenolEINECS 230-768-42,6-diformyl-p-cresol

Database identifiers

CAS: 7310-95-4
PubChem CID: 81744
DTXSID: DTXSID60223374
ChEMBL: CHEMBL3904097
UNII: V6R37R6AU3
EC Number: 230-768-4
Nikkaji: J1.803.860I、J208.612C

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 128 · 128-130 °C (lit.)
Boiling point: 251.61 °C · 251.61°C (rough estimate)
Density: 1.2132 · 1.2132 (rough estimate)
refractive index: 1.538 · 1.5380 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 6.69 · 6.69±0.23(Predicted)
color: White to Yellow to Orange
InChI: InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
SMILES: C1(C=O)=CC(C)=CC(C=O)=C1O
CAS DataBase Reference: 7310 · 7310-95-4(CAS DataBase Reference)
FDA UNII: 6 R37R6AU3 · V6R37R6AU3
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29124990 · 29124990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29124990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is suitable reagent used in the synthesis of 2-(2′-vinyloxyethoxy)-5-methylisophthaldehyde and chiral calixsalen macrocycles.2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde may be used in the synthesis of the following:3-[(2,4-Dichlorophenyl)iminomethyl]-2-hydroxy-5-methylbenzaldehyde, a Schiff base.2-Hydroxy-3-methoxymethyl-5-methylbenzaldehyde.Acyclic Schiff-base ligands.Macrobicyclic ligands (MSB).4-Methyl-2,6-divinylphenol.2-Hydroxy-3-dimethoxymethyl-5-methylbenzaldehyde.

General Description2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is a dialdehyde derivative. It has been synthesized by heating p-cresol with hexamethylenetetramine. The structure has been confirmed by 1H and 13C NMR. It is an important raw material for the synthesis of various binucleating schiff base ligand.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

济南药德生物科技有限公司17805033575; 17805033575 · [email protected]

上海艾澜医药有限公司021-58099609-8008 13816260319 · [email protected]

Related reactions

6 records

New reaction record

HRID 22429As reactantuspto-grants-1995_06

HRID 801251As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 806539As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 855053As reactantuspto-grants-2007_08

HRID 1694793As reactantuspto-grants-2012_04

HRID 1703405As reactantuspto-grants-1982_09

Compound notes

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Basic information