CAS 49763-65-7 4-Pentylbenzoyl chloride (HCID 170812)

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Basic information

CAS: 49763-65-7
Standard SMILES: CCCCCc1ccc(C(=O)Cl)cc1
InChIKey: FBBRKYLXMNQFQU-UHFFFAOYSA-N
Molecular formula: C12H15ClO
Average molar mass: 210.7 g/mol
Monoisotopic mass: 210.08114278

Names & identifiers

Preferred name: 4-Pentylbenzoyl chloride
IUPAC: 4-pentylbenzoyl chloride
English name: 4-PENTYLBENZOYL CHLORIDE
Molecular formula: C12H15ClO
Molecular weight: 210.7

Names & synonyms

4-Pentylbenzoyl chlorideBenzoyl chloride, 4-pentyl-p-Pentylbenzoyl chloride4-n-Amylbenzoyl chlorideEINECS 256-478-8p-(n-Amyl)benzoyl chlorideDTXSID5068520RefChem:100309DTXCID7040736256-478-8FBBRKYLXMNQFQU-UHFFFAOYSA-N49763-65-7

Show more names

LABOTEST-BB LT001590304-pentyl-benzoylchlorid4-Pentylbenzoyl chloride,99%4-PENTYLBENZENE-1-CARBONYL CHLORIDE4-N-PENTYLBENZOYL CHLORIDE / 4-N-AMYLBENZOYL CHLORIDE

4-n-Pentylbenzoyl chlorideMFCD000007004-PentYl-Benzoyl Chloride4-PENTYLBENZOYLCHLORIDE4-(n-pentyl)benzoyl chlorideSCHEMBL1581524-pentylbenzoyl chloride (en)4-(n-pentyl)-benzoyl chloride

Database identifiers

CAS: 49763-65-7
PubChem CID: 170812
DTXSID: DTXSID5068520
UNII: 4K9R3634UY
EC Number: 256-478-8
Nikkaji: J32.732H

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 171

Physicochemical properties

Boiling point: 144 · 144-145°C 10mm
Density: 1.036 g/mL · 1.036 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.53(lit.)
Flash point: 230 °F · >230 °F
form: liquid
Specific Gravity: 1.036 · 1.036
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
BRN: 2207887 · 2207887
InChI: 1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
InChIKey: FBBRKYLXMNQFQU-UHFFFAOYSA-N
SMILES: CCCCCc1ccc(cc1)C(Cl)=O
CAS DataBase Reference: 49763 · 49763-65-7(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzoyl chloride, 4-pentyl- (49763-65-7)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications