Basic information
- CAS
52577-09-0- Standard SMILES
COc1ccc(C=O)cc1CCl- InChIKey
LNKDOOILNUKDMI-UHFFFAOYSA-N- Molecular formula
- C9H9ClO2
- Average molar mass
- 184.62 g/mol
- Monoisotopic mass
- 184.0291072
Names & identifiers
- Preferred name
- Benzaldehyde, 3-(chloromethyl)-4-methoxy-
- IUPAC
- 3-(chloromethyl)-4-methoxybenzaldehyde
- English name
- 3-(chloromethyl)-p-anisaldehyde
- Molecular formula
- C9H9ClO2
- Molecular weight
- 184.62
Names & synonyms
3-(Chloromethyl)-4-methoxybenzaldehyde52577-09-03-(Chloromethyl)-p-anisaldehydeBenzaldehyde, 3-(chloromethyl)-4-methoxy-EINECS 258-015-5DTXSID2068769RefChem:561342DTXCID1041213258-015-53-Chloromethyl-4-methoxybenzaldehydeMFCD009956813-Chloromethyl-4-methoxy-benzaldehyde
Show more names
3-(chloromethyl)-4-methoxybenzaldehyde(SALTDATA: FREE)
EU3P5HP7UCSCHEMBL2241869SCHEMBL29637919ALBB-0001054-methoxy-3-chloromethylbenzaldehydeBBL008843SBB006784STK051774
Database identifiers
- CAS
52577-09-0- PubChem CID
- 104237
- DTXSID
DTXSID2068769- UNII
- EU3P5HP7UC
- EC Number
- 258-015-5
- Nikkaji
- J295.701I
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Chloroform
- form
- Solid
- color
- Off-white
- InChI
- 1S/C9H9ClO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,5H2,1H3
- InChIKey
- LNKDOOILNUKDMI-UHFFFAOYSA-N
- SMILES
- COC1=C(CCl)C=C(C=O)C=C1
- EPA Substance Registry System
- 3 · Benzaldehyde, 3-(chloromethyl)-4-methoxy- (52577-09-0)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 261 · P261-P264-P272-P280-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- TSCA
- TSCA listed
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 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P272-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 3-(chloromethyl)-4-methoxy-: INACTIVE
Applications
Uses3-Chloromethyl-4-methoxybenzaldehyde is a reactant in the preparation of inverse agonist for the human thyroid-stimulating hormone receptor.
Upstream & downstream products
Downstream products
Suppliers41 total
上海策嵘生物科技有限公司[email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海科斯克尔医药科技有限公司00000000 15021108835 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
Related reactions
8 records
Compound notes
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