CAS 305329-97-9 tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate (HCID 24730280)

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Basic information

CAS: 305329-97-9
Standard SMILES: CC(C)(C)OC(=O)N1CCC(CBr)C1
InChIKey: NQNGQGISAMHLST-UHFFFAOYSA-N
Molecular formula: C10H18BrNO2
Average molar mass: 264.16 g/mol
Monoisotopic mass: 263.05209

Names & identifiers

Preferred name: tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
IUPAC: tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
English name: tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
Molecular formula: C10H18BrNO2
Molecular weight: 264.16

Names & synonyms

305329-97-9tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylateDTXSID50647085RefChem:383318DTXCID70597836822-358-41-Boc-3-(bromomethyl)pyrrolidine1-PYRROLIDINECARBOXYLIC ACID, 3-(BROMOMETHYL)-, 1,1-DIMETHYLETHYL ESTERMFCD064105153-Bromomethyl-pyrrolidine-1-carboxylic acid tert-butyl esterN-BOC-3-BROMOMETHYLPYRROLIDINEtert-butyl3-(bromomethyl)pyrrolidine-1-carboxylate

Show more names

1-N-Boc-3-broMoMethylpyrrolidineN-Boc-3-BromomethylpyrrolineBoc-3-Bromomethyl-pyrrolidineREF DUPL: Boc-3-Bromomethyl-pyrrolidinet-butyl-3-(bromomethyl)pyrrolidine-1-carboxylatetert-butyl 3-(brommethyl)pyrrolidine-1-carboxylate

SCHEMBL11140931-Boc-3-bromomethyl-pyrrolidineNQNGQGISAMHLST-UHFFFAOYSA-NCS-D0748AKOS015836169AB24521PB15942PB18846

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 213

Physicochemical properties

Boiling point: 300.1 · 300.1±15.0 °C(Predicted)
Density: 1.312 · 1.312±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -2.14 · -2.14±0.40(Predicted)
Appearance: Colorless to light yellow Liquid
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312-H314
Precautionary statements: 260 · P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501
Hazard Codes: Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, P305+P354+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 3 reports by companies from 3 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 (66.7%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (66.7%)；STOT SE 3 (100%)

Safety data

hs_code: 2933998090
risk_code: 22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
hazard_class: IRRITANT
Hazard statements: H302+H312-H314
Precautionary statements: P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501