Propyl isocyanate (HCID 61033)

Overview

N-propyl isocyanate appears as a colorless liquid with a pungent odor. Very toxic by ingestion. May be toxic by skin absorption and inhalation. Insoluble in water but reacts with water to produce a toxic vapor. Used to make other chemicals.

Names & identifiers

Preferred name: Propyl isocyanate
IUPAC: 1-isocyanatopropane
English name: Propyl isocyanate
Molecular formula: C4H7NO
Molecular weight: 85.1

Names & synonyms

Propyl isocyanate1-Isocyanatopropanen-Propyl isocyanatePROPANE, 1-ISOCYANATO-m-Propyl isocyanateEINECS 203-803-6EW62LG5TQ7NSC 89688UN2482AI3-28281NSC-89688Isocyanic acid n-propyl ester

Show more names

Isocyanatopropanen-picWLN: OCN3Desmodur RNPropyl carbimideN-PROPYLCARBIMIDEn-Propylisocyanat

DTXSID5051571OQURWGJAWSLGQG-UHFFFAOYSA-UN 24821IsocyanatopropanemPropyl isocyanate1Propyl isocyanatePropane, 1isocyanatoRefChem:176498

Database identifiers

CAS: 110-78-1
PubChem CID: 61033
DTXSID: DTXSID5051571
ChEMBL: CHEMBL441027
UNII: EW62LG5TQ7
EC Number: 203-803-6
Nikkaji: J36.792C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 63.9

Experimental & physicochemical properties

Chemical Classes · 2 items

Toxic Gases & Vapors -> Monoisocyanates

Flammable agents - 3rd degree

SpringerMaterials PropertiesSchoenflies notation

Physical Description · 2 items

N-propyl isocyanate appears as a colorless liquid with a pungent odor. Very toxic by ingestion. May be toxic by skin absorption and inhalation. Insoluble in water but reacts with water to produce a toxic vapor. Used to make other chemicals.

Colorless liquid with pungent odor; [CAMEO]

Physicochemical properties

Melting point: -30 °C · -30 °C
Boiling point: 83 · 83-84 °C(lit.)
Density: 0.908 g/mL · 0.908 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.394(lit.)
Flash point: 32 °F · 32 °F
storage temp.: Flammables area
form: Liquid
color: Clear yellow
Water Solubility: reacts vigorously
BRN: 1098489 · 1098489
InChI: InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3
InChIKey: OQURWGJAWSLGQG-UHFFFAOYSA-N
SMILES: C(N=C=O)CC
CAS DataBase Reference: 110 · 110-78-1(CAS DataBase Reference)
FDA UNII: 62 LG5TQ7 · EW62LG5TQ7
NIST Chemistry Reference: 1 · Propane, 1-isocyanato-(110-78-1)
EPA Substance Registry System: 1 · Propane, 1-isocyanato- (110-78-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS07,GHS08
Signal word: Danger
Hazard statements: 330 · H330-H301-H315-H319-H317-H334-H335-H226
Precautionary statements: 501 · P501-P272-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P342+P311-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P301+P310+P330-P304+P340+P310-P403+P233-P403+P235-P405
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn,T+
Risk Statements: 11 · 11-20/21/22-37/38-41-42/43-42-34-26-22-14
Safety Statements: 23 · 23-26-36/37/39-45-38-16
RIDADR: 2482 · UN 2482
WGK Germany: 1 · 1
RTECS: 190000 · NR0190000
F: 19 · 19
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: I
HS Code: 29291090 · 29291090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Excepted Quantities: Forbidden

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards IdentificationToxic/poison by inhalation (TIH/PIH)

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelPoison Inhalation Hazard Flammable Liquid

Fire Hazards · 2 items

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2 items

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.

Hazards SummaryHighly flammable; May cause burns and death; Reacts with water to slowly produce cyanide vapor; Corrosive gases and flammable hydrogen may be released; [CAMEO]

Safety & protection

Fire FightingExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 items

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

General First Aid:

Exposure Control and Personal Protection · 2 items

· Wear positive pressure self-contained breathing apparatus (SCBA).

TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].

Nonfire Spill ResponseExcerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

Isolation and Evacuation · 4 items

Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive); polymerization hazard]:

Immediate precautionary measure

Small spill:

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F: 19
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 1
tsca: TSCA listed
rtecs: NR0190000
ridadr: UN 2482
hs_code: 29291090
risk_code: 11-20/21/22-37/38-41-42/43-42-34-26-22-14
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07,GHS08
hazard_code: F,Xn,T+
safety_code: 23-26-36/37/39-45-38-16
hazard_class: 6.1
Storage Class: 3 - Flammable liquids
packing_group: I
target organs: Respiratory system
Hazard statements: H330-H301-H315-H319-H317-H334-H335-H226
Excepted Quantities: Forbidden
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P501-P272-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P342+P311-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P333+P313-P301+P310+P330-P304+P340+P310-P403+P233-P403+P235-P405

Chemistry & industry

Uses & manufacturing

UsesUsed to make other chemicals; [CAMEO]

General Manufacturing InformationPropane, 1-isocyanato-: ACTIVE

Applications

UsesIsopropyl isocyanate is an intermediate in the preparation of the bactericide iprodione.

General DescriptionA colorless liquid with a pungent odor. Very toxic by ingestion. May be toxic by skin absorption and inhalation. Insoluble in water but reacts with water to produce a toxic vapor. Flash point 30°F. Used to make other chemicals.