(3-Methoxyphenyl)acetonitrile

HCID 88310
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Basic information

CAS
19924-43-7
Standard SMILES
COc1cccc(CC#N)c1
InChIKey
LXKNAUOWEJWGTE-UHFFFAOYSA-N
Molecular formula
C9H9NO
Average molar mass
147.17 g/mol
Monoisotopic mass
147.06841391

Names & identifiers

Preferred name
(3-Methoxyphenyl)acetonitrile
IUPAC
2-(3-methoxyphenyl)acetonitrile
English name
(3-Methoxyphenyl)acetonitrile
Molecular formula
C9H9NO
Molecular weight
147.17

Names & synonyms

19924-43-7(3-Methoxyphenyl)acetonitrile3-MethoxyphenylacetonitrileBenzeneacetonitrile, 3-methoxy-(m-Methoxyphenyl)acetonitrilem-Methoxy benzyl cyanideEINECS 243-428-5DTXSID60173704NSC 143401RefChem:69128DTXCID5096195243-428-5
Show more names
M-METHOXYBENZONITRILEAKOS B004087M-ANISONITRILE3-CYANOANISOLE3-ANISONITRILEm-Anisyl cyanide(3-Methoxyphenyl)aceEmbutramide Impurity 13-Methoxyphenylactonitrile
InChI=1/C9H9NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5H2,1HLXKNAUOWEJWGTE-UHFFFAOYSA-N2-(3-methoxyphenyl)acetonitrile3-Methoxybenzyl cyanideMFCD000019103-methoxybenzeneacetonitrile2-(3-methoxyphenyl)ethanenitrileNSC-143401

Database identifiers

CAS
19924-43-7
PubChem CID
88310
DTXSID
DTXSID60173704
ChEMBL
CHEMBL2228958
ChEBI
CHEBI:194899
UNII
7W4V7EEP5V
EC Number
243-428-5
Nikkaji
J62.876J

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
33 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Kovats Retention Index1379.4；1372

Physicochemical properties

Melting point
8 C · 8C
Boiling point
164 · 164-165 °C/20 mmHg (lit.)
Density
1.054 g/mL · 1.054 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.5402(lit.)
Flash point
221 °F · 221 °F
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.

Danger

H301 (28.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (16.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (16.1%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (73.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.；There are 7 notifications provided by 55 of 56 reports by companies with hazard statement code(s).；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 · 2 items

Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545

(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (28.6%)；Acute Tox. 3 (16.1%)；Skin Irrit. 2 (75%)；Eye Irrit. 2A (75%)；Acute Tox. 2 (16.1%)；STOT SE 3 (73.2%)

Regulatory information

Regulatory Information · 2 items

Status: Active Update: 19-05-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19545

(3-Methoxyphenyl)acetonitrile: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
3276
hs_code
29269095
risk_code
20/21/22-36/37/38
Signal word
Danger

Chemistry & industry

Applications

Uses3-Methoxyphenylacetonitrile was used in the synthesis of:new immunogen for homovanillic acidβ,β′-cyclobisalkylated melatoninergic phenylalkylamidesα-sec-butyl-3-methoxy phenylacetonitrile, antispasmodic agent

Uses3-Methoxyphenylacetonitrile is used in the synthesis of isoflavones which inhibit epithelial cell proliferation and induce apoptosis in vitro.

Upstream & downstream products

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]

Additional notes

DefinitionChEBI: 2-(3-Methoxyphenyl)acetonitrile is a nitrile.

Related reactions

104 records
New reaction record

Compound notes

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