CAS 83101-14-8 4-(3-Bromopropyl)benzonitrile (HCID 458364)

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Basic information

CAS: 83101-14-8
Standard SMILES: N#Cc1ccc(CCCBr)cc1
InChIKey: GSQHPAQTFSHMPZ-UHFFFAOYSA-N
Molecular formula: C10H10BrN
Average molar mass: 224.1 g/mol
Monoisotopic mass: 222.99966

Names & identifiers

Preferred name: 4-(3-Bromopropyl)benzonitrile
IUPAC: 4-(3-bromopropyl)benzonitrile
English name: 4-(3-Bromopropyl)benzonitrile
Molecular formula: C10H10BrN
Molecular weight: 224.1

Names & synonyms

4-(3-bromopropyl)benzonitrile83101-14-8p-(3-Bromopropyl)benzonitrileBenzonitrile, 4-(3-bromopropyl)-SCHEMBL801404-(3-bromo-propyl)-benzonitrileGSQHPAQTFSHMPZ-UHFFFAOYSA-N1-(3-bromopropyl)-4-cyanobenzeneDB-315719H83060EN300-1912506

Database identifiers

CAS: 83101-14-8
PubChem CID: 458364
EC Number: 169-811-6
Nikkaji: J2.251.589F

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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 (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, P317, P319, P321, P330, P332+P317, P337+P317, 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.