3-Phenylprop-2-enoyl chloride

HCID 66023CAS 102-92-1

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Basic information

Standard SMILES: O=C(Cl)C=Cc1ccccc1
InChIKey: WOGITNXCNOTRLK-UHFFFAOYSA-N
Molecular formula: C9H7ClO
Average molar mass: 166.6 g/mol
Monoisotopic mass: 166.0185425

Names & identifiers

Preferred name: 3-Phenylprop-2-enoyl chloride
IUPAC: 3-phenylprop-2-enoyl chloride
English name: Cinnamoyl chloride
Molecular formula: C9H7ClO
Molecular weight: 166.6

Names & synonyms

3-phenylprop-2-enoyl chloridephenylacryloylchloridestyrene-carbonyl chlorideStyrene Carbonyl Chloride3-phenyl-acryloyl chloride3-Phenyl-2-propenoylchloridSCHEMBL37936SCHEMBL8916912SCHEMBL8916915WOGITNXCNOTRLK-UHFFFAOYSA-NAKOS022259561DB-014735

Show more names

CinnamoylCinnamic chlorideCINNAMIC ACID CHLORIDETRANS-CINNAMOYL CHLORIDE3-PHENYL-2-PROPENOYL CHLORIDE(E)-3-phenylprop-2-enoyl chloride(2E)-3-phenylprop-2-enoyl chlorideCiamoyl chlorideCinmoyl chlorideAKOS BBS-00003908

F979994

Database identifiers

CAS: 102-92-1
PubChem CID: 66023
DTXSID: DTXSID3059264

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 35 · 35-37 °C (lit.)
Boiling point: 256 · 256-258 °C (lit.)
Density: 445.3 · d445.3 1.1617
refractive index: 42.5 · nD42.5 1.614
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: 0.1 g/mL, · dioxane: 0.1 g/mL, clear
form: Crystalline Solid
color: White to yellow
Water Solubility: DECOMPOSES
Merck: 13 · 13,2323
BRN: 606265 · 606265
InChI: 1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
InChIKey: WOGITNXCNOTRLK-VOTSOKGWSA-N
SMILES: ClC(=O)\C=C\c1ccccc1
CAS DataBase Reference: 102 · 102-92-1(CAS DataBase Reference)
FDA UNII: 4 L46S032W · 04L46S032W
NIST Chemistry Reference: 2 · 2-Propenoyl chloride, 3-phenyl-(102-92-1)
EPA Substance Registry System: 2 · 2-Propenoyl chloride, 3-phenyl- (102-92-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-29-20-14
Safety Statements: 26 · 26-36/37/39-45-25-30-23-8
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-21
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29163990 · 29163990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29163990
risk_code: 34-29-20-14
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45-25-30-23-8
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363