4-Benzyloxy-3-methoxyphenylacetonitrile

HCID 297963
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Basic information

CAS
1700-29-4
Standard SMILES
COc1cc(CC#N)ccc1OCc1ccccc1
InChIKey
KSOYPRFHKIOHMY-UHFFFAOYSA-N
Molecular formula
C16H15NO2
Average molar mass
253.29 g/mol
Monoisotopic mass
253.11027872

Names & identifiers

Preferred name
4-Benzyloxy-3-methoxyphenylacetonitrile
IUPAC
2-(3-methoxy-4-phenylmethoxyphenyl)acetonitrile
English name
4-Benzyloxy-3-methoxyphenylacetonitrile
Molecular formula
C16H15NO2
Molecular weight
253.3

Names & synonyms

4-Benzyloxy-3-methoxyphenylacetonitrileDTXSID60305164RefChem:97981DTXCID70256294673-548-7KSOYPRFHKIOHMY-UHFFFAOYSA-N1700-29-42-(4-(Benzyloxy)-3-methoxyphenyl)acetonitrile4-benzyloxy-3-methoxybenzyl cyanideMFCD000163942-(3-methoxy-4-phenylmethoxyphenyl)acetonitrile2-[4-(benzyloxy)-3-methoxyphenyl]acetonitrile
Show more names
4-(Benzyloxy)-3-methoxyphenylacetonitrile 98%4-Benzyloxy-3-methoxybenzyl cyanide, 2-(Benzyloxy)-5-(cyanomethyl)anisole
Benzeneacetonitrile, 3-methoxy-4-(phenylmethoxy)-[4-(benzyloxy)-3-methoxyphenyl]acetonitrile4-(Benzyloxy)-3-methoxyphenylacetonitrile3-Methoxy-4-(phenylmethoxy)-benzeneacetonitrileNSC1695202-(4-Benzyloxy-3-methoxy-phenyl)acetonitrileSCHEMBL6355596SCHEMBL30028270

Database identifiers

CAS
1700-29-4
PubChem CID
297963
DTXSID
DTXSID60305164
EC Number
673-548-7
Nikkaji
J1.410.522K

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
42.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
19

Physicochemical properties

Melting point
68 · 68-70°C
Boiling point
195 °C · 195°C 1mm
Density
1.129 · 1.129±0.06 g/cm3(Predicted)
Flash point
195 °C/1mm · 195°C/1mm
storage temp.
Sealed in dry,Room Temperature
BRN
2702492 · 2702492

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (16.7%)

Safety data

ridadr
3439
hs_code
2926907090
risk_code
22
Signal word
Danger
Symbol(GHS)
GHS06
hazard_code
Xi

Chemistry & industry

Upstream & downstream products

Suppliers57 total

Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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