3-Methoxybenzonitrile

HCID 73712
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
1527-89-5
Standard SMILES
COc1cccc(C#N)c1
InChIKey
KLXSUMLEPNAZFK-UHFFFAOYSA-N
Molecular formula
C8H7NO
Average molar mass
133.15 g/mol
Monoisotopic mass
133.05276385

Names & identifiers

Preferred name
3-Methoxybenzonitrile
IUPAC
3-methoxybenzonitrile
English name
3-Methoxybenzonitrile
Molecular formula
C8H7NO
Molecular weight
133.15

Names & synonyms

3-METHOXYBENZONITRILE1527-89-5Benzonitrile, 3-methoxy-m-Cyanoanisolem-Anisonitrilem-MethoxybenzonitrileBenzonitrile, m-methoxy-UY5E89BBS6NSC-225049DTXSID4074695meta-methoxybenzonitrileRefChem:94632
Show more names
AKOS B0040873-methoxybenzontrile1-Methoxy-3-cyanobenzene1-Cyano-3-methoxybenzene
DTXCID4034940216-201-33-Cyanoanisole3-methoxy benzonitrilem-MethoxybenzontrileMFCD000018013-anisonitrile3-methoxybenzenecarbonitrile

Database identifiers

CAS
1527-89-5
PubChem CID
73712
DTXSID
DTXSID4074695
UNII
UY5E89BBS6
EC Number
216-201-3
Nikkaji
J206.738B

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
33 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
10

Physicochemical properties

Melting point
20 · 20-22°C
Boiling point
111 · 111-112 °C13 mm Hg(lit.)
Density
1.089 g/mL · 1.089 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 · 5 items

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (87%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 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

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)；Acute Tox. 4 (97.8%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.8%)；STOT SE 3 (87%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
3276
hs_code
29269090
risk_code
20/21/22-36/37/38
Signal word
Warning

Chemistry & industry

Applications

Uses3-Methoxybenzonitrile has been used in the synthesis of new organic pigments which were evaluated as the active medium of the solid-state dye laser.

General Description3-Methoxybenzonitrile undergoes dealkylation on treatment with SiCl4/LiI and BF3.

Upstream & downstream products

Suppliers100 total

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]
怀化宝华生物科技有限公司0519-82698292 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Related reactions

30 records
New reaction record

Compound notes

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