Basic information
- CAS
613-84-3- Standard SMILES
Cc1ccc(O)c(C=O)c1- InChIKey
ILEIUTCVWLYZOM-UHFFFAOYSA-N- Molecular formula
- C8H8O2
- Average molar mass
- 136.15 g/mol
- Monoisotopic mass
- 136.05242949
Names & identifiers
- Preferred name
- Benzaldehyde, 2-hydroxy-5-methyl-
- IUPAC
- 2-hydroxy-5-methylbenzaldehyde
- English name
- 5-Methylsalicylaldehyde
- Molecular formula
- C8H8O2
- Molecular weight
- 136.15
Names & synonyms
2-Hydroxy-5-methylbenzaldehyde613-84-35-MethylsalicylaldehydeBenzaldehyde, 2-hydroxy-5-methyl-5-Methylsalicylic aldehydeNSC 97517EINECS 210-357-6DTXSID7060625RefChem:117105DTXCID0043006210-357-6ILEIUTCVWLYZOM-UHFFFAOYSA-N
Show more names
2-hydroxy-5-methyl-benzaldehydASISCHEM D292462-Formyl-4-methylphenol5-Methylsalicylaldehyde>5-METHYLSALICYLALDEHYDE 97+%5-Methyl-2-hydroxybenzaldehyde
InChI=1/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H2,5-Cresotaldehyde2-Hydroxy-5-Methyl-BenzaldehydeMFCD00274297PZU8U5VYK2NSC-97517NSC975175methylsalicylaldehyde
Database identifiers
- CAS
613-84-3- PubChem CID
- 69184
- DTXSID
DTXSID7060625- UNII
- PZU8U5VYK2
- EC Number
- 210-357-6
- Nikkaji
- J94.920E
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Experimental & physicochemical properties
Kovats Retention Index
1402
1750
Physicochemical properties
- Melting point
- 54 · 54-57 °C(lit.)
- Boiling point
- 217 °C · 217 °C(lit.)
- Density
- 1.0913 · 1.0913
- refractive index
- 1.547 · 1.5470 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- pka
- 8.47 · 8.47±0.18(Predicted)
- form
- Crystalline Powder
- color
- Pale yellow to yellow
- BRN
- 2040673 · 2040673
- InChI
- 1S/C8H8O2/c1-6-2-3-8(10)7(4-6)5-9/h2-5,10H,1H3
- InChIKey
- ILEIUTCVWLYZOM-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(C=O)c1
- CAS DataBase Reference
- 613 · 613-84-3(CAS DataBase Reference)
- FDA UNII
- 8 U5VYK2 · PZU8U5VYK2
- NIST Chemistry Reference
- 2 · 2-Hydroxy-5-methylbenzaldehyde(613-84-3)
- EPA Substance Registry System
- 2 · Benzaldehyde, 2-hydroxy-5-methyl- (613-84-3)
- 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
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- 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
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 6 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
Regulatory Information
Chemical: Benzaldehyde, 2-hydroxy-5-methyl-
Benzaldehyde, 2-hydroxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Regulatory information
Regulatory Information
Chemical: Benzaldehyde, 2-hydroxy-5-methyl-
Benzaldehyde, 2-hydroxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29124990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- 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
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 2-hydroxy-5-methyl-: ACTIVE
Applications
Uses2-Hydroxy-5-methylbenzaldehyde is used in preparation of novel 2-Phenylcyclopropanamine derivatives as Lysine-specific Demethylase 1 inhibitors (LSD1-inhibitors) for prevention or treatment of primary brain tumor.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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南京代盟化工有限公司02566880956 · [email protected]
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上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
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Related reactions
53 records
Compound notes
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