CAS 7251-09-4 4-Amino-2-methoxybenzonitrile (HCID 232735)

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Basic information

CAS: 7251-09-4
Standard SMILES: COc1cc(N)ccc1C#N
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 4-Amino-2-methoxybenzonitrile
IUPAC: 4-amino-2-methoxybenzonitrile
English name: 4-Amino-2-methoxy-benzonitrile
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

4-amino-2-methoxybenzonitrileDTXSID20283237RefChem:517668DTXCID00234388808-039-27251-09-4MFCD090273034-Amino-2-methoxy-benzonitrile4-Cyano-3-methoxyaniline4-amino-2-(methyloxy)benzonitrileBenzonitrile, 4-amino-2-methoxy-5-Amino-2-cyanoanisole

Show more names

NSC 306144-Amino-2-methoxybenzonitrile >

NSC306143-methoxy-4-cyanoanilineSCHEMBL1642615NSC-30614CS-W006863EN300-1238054Benzonitrile,4-amino-2-methoxy-KTDRJLRJAHBQDQ-UHFFFAOYSA-N

Database identifiers

CAS: 7251-09-4
PubChem CID: 232735
DTXSID: DTXSID20283237
EC Number: 808-039-2

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 59 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 102 ℃ · 102℃
Boiling point: 351.2 · 351.2±27.0 °C(Predicted)
Density: 1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 1.3 · 1.30±0.10(Predicted)
color: White to Light yellow
InChI: InChI=1S/C8H8N2O/c1-11-8-4-7(10)3-2-6(8)5-9/h2-4H,10H2,1H3
InChIKey: KTDRJLRJAHBQDQ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N)C=C1OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302+H312+H332-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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 2 reports by companies from 2 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (50%)

Safety data

hs_code: 2926907090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H302+H312+H332-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362