Benzyl cyanoformate (HCID 79660)

Names & identifiers

Preferred name: Benzyl cyanoformate
IUPAC: benzyl cyanoformate
English name: BENZYL CYANOFORMATE
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

Benzyl cyanoformateCarbonocyanidic acid, phenylmethyl esterBJ8E5TW8ASEINECS 226-880-8DTXSID10203883PHENYLMETHYL CARBONOCYANIDATERefChem:118864DTXCID40126374226-880-8GDZIODIYBLTRRJ-UHFFFAOYSA-N5532-86-5benzyl carbonocyanidate

Show more names

LABOTEST-BB LT00159972Benzyl cyanoforMate 97%phenylmethyl cyanomethanoateCYANOFORMIC ACID BENZYL ESTERCyanidocarbonic acid benzyl esterCarbonocyanidic acid benzyl esterCarbonocyanidic acid phenylmethyl ester

MFCD00001835phenylmethyl cyanoformatebenzylcyanoformatbenzylcarbonocyanidateUNII-BJ8E5TW8ASBenzyl cyanoformate, 97%SCHEMBL1400119FAA53286

Database identifiers

CAS: 5532-86-5
PubChem CID: 79660
DTXSID: DTXSID10203883
UNII: BJ8E5TW8AS
EC Number: 226-880-8
Nikkaji: J210.575F

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 66 · 66-67 °C/0.6 mmHg (lit.)
Density: 1.105 g/mL · 1.105 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.505(lit.)
Flash point: 220 °F · 220 °F
storage temp.: 2 · 2-8°C
form: liquid
BRN: 1947475 · 1947475
InChI: 1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey: GDZIODIYBLTRRJ-UHFFFAOYSA-N
SMILES: O=C(OCc1ccccc1)C#N
FDA UNII: 8 E5TW8AS · BJ8E5TW8AS
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H314
Precautionary statements: 261 · P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 23 · 23/24/25-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2927 · UN 2927 6.1/PG 2
WGK Germany: 3 · 3
F: 8 · 8-10-19-21
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
Storage Class: 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: 3 OralSkin · Acute Tox. 3 OralSkin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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. 3 (100%)；Acute Tox. 3 (100%)；Skin Corr. 1B (100%)；Acute Tox. 3 (100%)

Safety data

F: 8-10-19-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2927 6.1/PG 2
risk_code: 23/24/25-34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 6.1(b)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: III
Hazard statements: H301+H311+H331-H314
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
Precautionary statements: P261-P270-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications

UsesBenzyl Cyanoformate is a useful reagent for organic synthesis. Benzyl Cyanoformate is useful in the regioselective methoxycarbonylation of ketones and carbon acids.