CAS 5597-04-6 Methyl 2-(cyanomethyl)benzoate (HCID 588805)

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Basic information

CAS: 5597-04-6
Standard SMILES: COC(=O)c1ccccc1CC#N
InChIKey: CMADSXVGXNLKHA-UHFFFAOYSA-N
Molecular formula: C10H9NO2
Average molar mass: 175.18 g/mol
Monoisotopic mass: 175.06332853

Names & identifiers

Preferred name: Methyl 2-(cyanomethyl)benzoate
IUPAC: methyl 2-(cyanomethyl)benzoate
English name: 2-CYANOMETHYLBENZOIC ACID METHYL ESTER
Molecular formula: C10H9NO2
Molecular weight: 175.18

Names & synonyms

Methyl 2-(cyanomethyl)benzoate5597-04-6Benzoic acid, 2-(cyanomethyl)-, methyl estero-Toluic acid, .alpha.-cyano-, methyl esterDTXSID90971371Methyl ester of 2-cyanomethylbenzoic acidRefChem:157271DTXCID601398886o-Toluic acid, alpha-cyano-, methyl ester679-663-9CMADSXVGXNLKHA-UHFFFAOYSA-Nmethyl 2-cyanomethylbenzoate

Show more names

2- (cyanomethyl) Methyl benzoatecyanomethylbezoicacidmethylester2-CYANOMETHYLBENZOIC ACID METHYL ESTER 98+%

2-CYANOMETHYLBENZOIC ACID METHYL ESTER55970-40-62-(Cyanomethyl)benzoic Acid Methyl EsterMFCD016313042-CyanoMethyl-Benzoic Acid Methyl EsterMethyl2-(cyanomethyl)benzoatemethyl cyanomethylbenzoateSCHEMBL2427784

Database identifiers

CAS: 5597-04-6
PubChem CID: 588805
DTXSID: DTXSID90971371
EC Number: 679-663-9
Nikkaji: J144.606A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 49 °C · 49°C
Boiling point: 133 °C · 133 °C / 1.5mmHg
Density: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
CAS DataBase Reference: 5597 · 5597-04-6(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Risk Statements: 23 · 23/24/25
Safety Statements: 26 · 26-36/37/39
RIDADR

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, 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 CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: 2811
hs_code: 2926907090
risk_code: 23/24/25
Signal word: Danger
Symbol(GHS): GHS06,GHS07
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501