Basic information
- Standard SMILES
O=Cc1cccc(OCc2ccccc2)c1- InChIKey
JAICGBJIBWDEIZ-UHFFFAOYSA-N- Molecular formula
- C14H12O2
- Average molar mass
- 212.24 g/mol
- Monoisotopic mass
- 212.08372962
Names & identifiers
- Preferred name
- 3-Benzyloxybenzaldehyde
- IUPAC
- 3-phenylmethoxybenzaldehyde
- English name
- 3-Benzyloxybenzaldehyde
- Molecular formula
- C14H12O2
- Molecular weight
- 212.24
Names & synonyms
3-Benzyloxybenzaldehyde1700-37-4Benzaldehyde, 3-(phenylmethoxy)-m-BenzyloxybenzaldehydeBenzaldehyde, m-(benzyloxy)-K1S6OB2GNNNSC-17152EINECS 216-932-8UNII-K1S6OB2GNNBenzyl 3-formylphenyl etherDTXSID30168783NSC 17152
Show more names
ASISCHEM N42207AKOS BBS-000031553-BenzyloxybenzaldehEzetimibe Impurity 217Metaraminol Impurity 343-Benzyloxybenzaldehyde98%3-Benzyloxybenzaldehyde 98%3-Benzyloxybenzaldehyde >
RefChem:93076DTXCID5091274216-932-8JAICGBJIBWDEIZ-UHFFFAOYSA-N3-(benzyloxy)benzaldehyde3-phenylmethoxybenzaldehydeMFCD000033673-(phenylmethoxy)benzaldehyde
Database identifiers
- CAS
1700-37-4- PubChem CID
- 74342
- DTXSID
DTXSID30168783- ChEMBL
CHEMBL300575- UNII
- K1S6OB2GNN
- EC Number
- 216-932-8
- Nikkaji
- J203.087J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 56 · 56-58 °C(lit.)
- Boiling point
- 180 °C · 180°C 0,08mm
- Density
- 1.1035 · 1.1035 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- Flash point
- 180 °C/0.08mm · 180°C/0.08mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Fine Crystalline Powder
- color
- White to light beige
- Water Solubility
- 38.87 mg/L · Soluble in water 38.87 mg/L @ 25°C.
- Sensitive
- Air Sensitive
- BRN
- 1956589 · 1956589
- InChI
- 1S/C14H12O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-10H,11H2
- InChIKey
- JAICGBJIBWDEIZ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCc2ccccc2)c1
- LogP
- 2.96 · 2.960 (est)
- CAS DataBase Reference
- 1700 · 1700-37-4(CAS DataBase Reference)
- FDA UNII
- 1 S6OB2GNN · K1S6OB2GNN
- NIST Chemistry Reference
- 3 · Benzyl 3-formylphenyl ether(1700-37-4)
- 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-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 24 · 24/25-36-26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29124990 · 29124990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29124990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Benzyloxybenzaldehyde is used as a pharmaceutical intermediate. It activates the adenyl cyclase.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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